Try beta.chemspider
- 6 of 8 defined stereocentres
Methyl (3alpha,5beta,9xi,12alpha,17xi,20S)-3,12-diacetoxychol-8(14)-en-24-oate
C[C@@H](CCC(=O)OC)C1CCC2=C3CC[C@@H]4C[C@@H](CC[C@@]4(C3C[C@@H]([C@]12C)OC(=O)C)C)OC(=O)C
InChI=1S/C29H44O6/c1-17(7-12-27(32)33-6)23-10-11-24-22-9-8-20-15-21(34-18(2)30)13-14-28(20,4)25(22)16-26(29(23,24)5)35-19(3)31/h17,20-21,23,25-26H,7-16H2,1-6H3/t17-,20+,21+,23?,25?,26-,28-,29+/m0/s1
XGUFSPGJOPBXGP-YOSKBCSVSA-N
CSID:2035244, http://www.chemspider.com/Chemical-Structure.2035244.html (accessed 00:50, May 7, 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) = 6.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.02 (Adapted Stein & Brown method) Melting Pt (deg C): 192.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-009 (Modified Grain method) Subcooled liquid VP: 6.94E-008 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): 0.000907 log Kow used: 6.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.033817 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.507E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.99 (KowWin est) Log Kaw used: -6.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.009 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6696 Biowin2 (Non-Linear Model) : 0.9923 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1157 (months ) Biowin4 (Primary Survey Model) : 3.5227 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6954 Biowin6 (MITI Non-Linear Model): 0.2101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6710 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): 9.25E-006 Pa (6.94E-008 mm Hg) Log Koa (Koawin est ): 13.009 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.324 Octanol/air (Koa) model: 2.51 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.921 Mackay model : 0.963 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.6093 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.894 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.01E+006 Log Koc: 6.779 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.929E-002 L/mol-sec Kb Half-Life at pH 8: 80.797 days Kb Half-Life at pH 7: 2.212 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.683 (BCF = 4.816e+004) log Kow used: 6.99 (estimated) Volatilization from Water: Henry LC: 2.34E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.531E+004 hours (2305 days) Half-Life from Model Lake : 6.036E+005 hours (2.515E+004 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.06 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 0.00443 0.434 1000 Water 1.58 1.44e+003 1000 Soil 30.8 2.88e+003 1000 Sediment 67.6 1.3e+004 0 Persistence Time: 4.58e+003 hr
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