![C38H49NO7 1- pyrrolidinedodecanoic acid, 2- [[bis (4-methoxyphenyl) phenylm ethoxy] methyl] -4-hydroxy-λ-oxo-, (2S, 4R)-(ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C38H49NO7 1- pyrrolidinedodecanoic acid, 2- [[bis (4-methoxyphenyl) phenylm ethoxy] methyl] -4-hydroxy-λ-oxo-, (2s, 4r)-(aci) na itinampok na imahe](https://cdn.globalso.com/nvchem/C38H49NO7-1-Pyrrolidinedodecanoic-acid.jpg)
C38H49NO7 1- pyrrolidinedodecanoic acid, 2- [[bis (4-methoxyphenyl) phenylm ethoxy] methyl] -4-hydroxy-λ-oxo-, (2S, 4R)-(ACI)
| Mga pangunahing katangian ng pisikal | Halaga | Kundisyon |
| Molekular na timbang | 631.80 | - |
| Boiling point (hinulaang) | 779.4 ± 60.0 ° C. | Pindutin: 760 Torr |
| Density (hinulaang) | 1.154 ± 0.06 g/cm3 | Temp: 20 ° C; Pindutin: 760 Torr |
| pka (hinulaang) | 4.78 ± 0.10 | Karamihan sa acidic temp: 25 ° C. |
Canonical Smiles O = C (O) CCCCCCCCCCC (= O) N1CC (O) CC1COC (C = 2C = CC = CC2) (C3 = CC = C (OC) C = C3) C4 = CC = C (OC) C = C4
Isomeric Smiles C (OC [C@H] 1N (C (CCCCCCCCCCC (O) = O) = O) C [C@H] (O) C1) (C2 = CC = C (OC) C = C2) (C3 = CC = C (OC) C = C3) C4 = CC = CC = C4
Inchi
Inchi = 1S/C38H49NO7/C1-44-34-22-18-30 (19-23-34) 38 (29-14-10-9-11-15-29,31-20-24-35 (45-2) 25-21-31) 46-28-32-26-33 (40) 27-39 (32) 36 (41) 16-12-7-5-3-4-6-8-13-17-37 (42) 43/H9-11,14-15,18-25,32-33,40H, 3-8,12-13,16-17,26-28H2,1-2H3, (H, 42,43)/T32-, 33+/M0/S1
Inchi key
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1 iba pang pangalan para sa sangkap na ito
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| Magagamit ang mga pag -aari |
| Biological |
| Kemikal |
| Density |
| Lipinski |
| May kaugnayan sa istraktura |
| Thermal |
Biological
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Bioconcentration factor | 2.46 x 105 | pH 1; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 2.46 x 105 | Ph 2; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 2.42 x 105 | Ph 3; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 2.11 x 105 | Ph 4; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 92400 | Ph 5; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 14000 | Ph 6; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 1510 | Ph 7; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 192 | Ph 8; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 58.6 | Ph 9; Temp: 25 ° C. | (1) ACD |
| Bioconcentration factor | 45.3 | Ph 10; Temp: 25 ° C. | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Kemikal
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| KOC | 2.52 x 105 | pH 1; Temp: 25 ° C. | (1) ACD |
| KOC | 2.51 x 105 | Ph 2; Temp: 25 ° C. | (1) ACD |
| KOC | 2.47 x 105 | Ph 3; Temp: 25 ° C. | (1) ACD |
| KOC | 2.16 x 105 | Ph 4; Temp: 25 ° C. | (1) ACD |
| KOC | 94500 | Ph 5; Temp: 25 ° C. | (1) ACD |
| KOC | 14300 | Ph 6; Temp: 25 ° C. | (1) ACD |
| KOC | 1550 | Ph 7; Temp: 25 ° C. | (1) ACD |
| KOC | 196 | Ph 8; Temp: 25 ° C. | (1) ACD |
| KOC | 59.9 | Ph 9; Temp: 25 ° C. | (1) ACD |
| KOC | 46.3 | Ph 10; Temp: 25 ° C. | (1) ACD |
| logd | 7.40 | pH 1; Temp: 25 ° C. | (1) ACD |
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| logd | 7.40 | Ph 2; Temp: 25 ° C. | (1) ACD |
| logd | 7.39 | Ph 3; Temp: 25 ° C. | (1) ACD |
| logd | 7.33 | Ph 4; Temp: 25 ° C. | (1) ACD |
| logd | 6.97 | Ph 5; Temp: 25 ° C. | (1) ACD |
| logd | 6.15 | Ph 6; Temp: 25 ° C. | (1) ACD |
| logd | 5.19 | Ph 7; Temp: 25 ° C. | (1) ACD |
| logd | 4.29 | Ph 8; Temp: 25 ° C. | (1) ACD |
| logd | 3.77 | Ph 9; Temp: 25 ° C. | (1) ACD |
| logd | 3.66 | Ph 10; Temp: 25 ° C. | (1) ACD |
| Logp | 7.397 ± 0.598 | Temp: 25 ° C. | (1) ACD |
| Mass intrinsic solubility | 1.3 x 10-4 g/l | Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.3 x 10-4 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.3 x 10-4 g/l | Ph 2; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.3 x 10-4 g/l | Ph 3; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.5 x 10-4 g/l | Ph 4; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 3.5 x 10-4 g/l | Ph 5; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 2.3 x 10-3 g/l | Ph 6; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 0.021 g/l | Ph 7; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 0.17 g/l | Ph 8; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 0.55 g/l | Ph 9; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 0.69 g/l | Ph 10; Temp: 25 ° C. | (1) ACD |
| Solubility ng Mass | 1.3 x 10-3 g/l | Hindi nabubuong tubig pH 5.73; Temp: 25 ° C. | (1) ACD |
| Molar intrinsic solubility | 2.1 x 10-7 mol/l | Temp: 25 ° C. | (1) ACD |
| Molar solubility | 2.1 x 10-7 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 2.1 x 10-7 mol/l | Ph 2; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 2.1 x 10-7 mol/l | Ph 3; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 2.4 x 10-7 mol/l | Ph 4; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 5.5 x 10-7 mol/l | Ph 5; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 3.6 x 10-6 mol/l | Ph 6; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 3.4 x 10-5 mol/l | Ph 7; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 2.7 x 10-4 mol/l | Ph 8; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 8.7 x 10-4 mol/l | Ph 9; Temp: 25 ° C. | (1) ACD |
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Molar solubility | 1.1 x 10-3 mol/l | Ph 10; Temp: 25 ° C. | (1) ACD |
| Molar solubility | 2.1 x 10-6 mol/l | Hindi nabubuong tubig pH 5.73; Temp: 25 ° C. | (1) ACD |
| Molekular na timbang | 631.80 | ||
| PKA | 4.78 ± 0.10 | Karamihan sa acidic temp: 25 ° C. | (1) ACD |
| PKA | -2.31 ± 0.60 | Karamihan sa mga pangunahing temp: 25 ° C. | (1) ACD |
| Presyon ng singaw | 1.42 x 10-25 Torr | Temp: 25 ° C. | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Density
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Density | 1.154 ± 0.06 g/cm3 | Temp: 20 ° C; Pindutin: 760 Torr | (1) ACD |
| Dami ng molar | 547.3 ± 3.0 cm3/mol | Temp: 20 ° C; Pindutin: 760 Torr | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Malayang rotatable bond | 20 | (1) ACD | |
| H Mga Tanggap | 8 | (1) ACD | |
| H donor | 2 | (1) ACD | |
| H Donor/Acceptor Sum | 10 | (1) ACD | |
| Logp | 7.397 ± 0.598 | Temp: 25 ° C. | (1) ACD |
| Molekular na timbang | 631.80 |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
May kaugnayan sa istraktura
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Polar Surface Area | 106 A2 | (1) ACD | |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Thermal
| Ari -arian | Halaga | Kundisyon | Pinagmulan |
| Boiling point | 779.4 ± 60.0 ° C. | Pindutin: 760 Torr | (1) ACD |
| Enthalpy ng singaw | 118.97 ± 3.0 kJ/mol | Pindutin: 760 Torr | (1) ACD |
| Flash point | 425.2 ± 32.9 ° C. | (1) ACD |
(1) Kinakalkula gamit ang Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Magagamit ang spectra
1h nmr
13c nmr
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