- 6 of 9 defined stereocentres
1-{[(3alpha,5beta,8xi,9xi,14xi,17alpha)-3-Hydroxy-24-oxocholan-24-yl]oxy}-2,5-pyrrolidinedione
C[C@H](CCC(=O)ON1C(=O)CCC1=O)[C@@H]2CCC3[C@@]2(CCC4C3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C
InChI=1S/C28H43NO5/c1-17(4-11-26(33)34-29-24(31)9-10-25(29)32)21-7-8-22-20-6-5-18-16-19(30)12-14-27(18,2)23(20)13-15-28(21,22)3/h17-23,30H,4-16H2,1-3H3/t17-,18-,19-,20?,21+,22?,23?,27+,28-/m1/s1
NPZMMBWYMYQGDF-FSLOTICMSA-N
CSID:113907, http://www.chemspider.com/Chemical-Structure.113907.html (accessed 05:17, Mar 29, 2024)
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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.32 (Adapted Stein & Brown method) Melting Pt (deg C): 271.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.18E-017 (Modified Grain method) Subcooled liquid VP: 2.16E-014 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): 0.4339 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1123 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.004E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -10.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3129 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8882 (months ) Biowin4 (Primary Survey Model) : 2.9869 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0596 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1356 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): 2.88E-012 Pa (2.16E-014 mm Hg) Log Koa (Koawin est ): 13.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E+006 Octanol/air (Koa) model: 23.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.2667 E-12 cm3/molecule-sec Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.095 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 : 7.221E+004 Log Koc: 4.859 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.047E+003 L/mol-sec Kb Half-Life at pH 8: 1.639 minutes Kb Half-Life at pH 7: 16.392 minutes Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.353 (BCF = 225.3) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 2.33E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.469E+008 hours (2.279E+007 days) Half-Life from Model Lake : 5.966E+009 hours (2.486E+008 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 0.0882 4.19 1000 Water 12.4 1.44e+003 1000 Soil 84.1 2.88e+003 1000 Sediment 3.37 1.3e+004 0 Persistence Time: 1.84e+003 hr
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