- 10 of 10 defined stereocentres
N-[(3alpha,5beta,7alpha)-3,7-Dihydroxy-24-oxocholan-24-yl]glycine
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
GHCZAUBVMUEKKP-GYPHWSFCSA-N
CSID:12027, http://www.chemspider.com/Chemical-Structure.12027.html (accessed 12:05, Oct 3, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.95 Log Kow (Exper. database match) = 2.12 Exper. Ref: Roda,A et al. (1990) Log Kow (Exper. database match) = 2.02 Exper. Ref: Roda,A et al. (1990) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.67 (Adapted Stein & Brown method) Melting Pt (deg C): 272.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.36E-018 (Modified Grain method) Subcooled liquid VP: 4.4E-015 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 28.21 log Kow used: 2.02 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3.15 mg/L (20 deg C) Exper. Ref: RODA,A ET AL. (1990) Water Sol (Exper. database match) = 1.35 mg/L (20 deg C) Exper. Ref: RODA,A ET AL. (1990) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1383.7 mg/L Wat Sol (Exper. database match) = 3.15 Exper. Ref: RODA,A ET AL. (1990) Wat Sol (Exper. database match) = 1.35 Exper. Ref: RODA,A ET AL. (1990) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.38E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.753E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (exp database) Log Kaw used: -14.416 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.436 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7659 Biowin2 (Non-Linear Model) : 0.2223 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4116 (weeks-months) Biowin4 (Primary Survey Model) : 3.7420 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4835 Biowin6 (MITI Non-Linear Model): 0.0325 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9585 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.87E-013 Pa (4.4E-015 mm Hg) Log Koa (Koawin est ): 16.436 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.11E+006 Octanol/air (Koa) model: 6.7E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.2342 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.998 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 803.3 Log Koc: 2.905 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.02 (expkow database) Volatilization from Water: Henry LC: 9.38E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.324E+013 hours (5.515E+011 days) Half-Life from Model Lake : 1.444E+014 hours (6.016E+012 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.114 4 1000 Water 26.5 900 1000 Soil 73.3 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 1.04e+003 hr
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