- 9 of 10 defined stereocentres
Ethyl (3alpha,12alpha)-12-hydroxy-24-methoxy-7,24-dioxocholane-3-carboxylate
CCOC(=O)[C@@H]1CC[C@@]2([C@H]3C[C@@H]([C@]4([C@H]([C@@H]3C(=O)CC2C1)CC[C@@H]4[C@H](C)CCC(=O)OC)C)O)C
InChI=1S/C28H44O6/c1-6-34-26(32)17-11-12-27(3)18(13-17)14-22(29)25-20-9-8-19(16(2)7-10-24(31)33-5)28(20,4)23(30)15-21(25)27/h16-21,23,25,30H,6-15H2,1-5H3/t16-,17-,18?,19-,20+,21+,23+,25+,27+,28-/m1/s1
IEGZAMNMNIJBBM-AMHABCAISA-N
CSID:2317751, http://www.chemspider.com/Chemical-Structure.2317751.html (accessed 19:01, Apr 19, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.42 (Adapted Stein & Brown method) Melting Pt (deg C): 204.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.75E-013 (Modified Grain method) Subcooled liquid VP: 7.79E-011 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): 0.148 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.442 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-013 atm-m3/mole Group Method: 2.34E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.132E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -11.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.305 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6667 Biowin2 (Non-Linear Model) : 0.8345 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1395 (months ) Biowin4 (Primary Survey Model) : 3.4183 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7205 Biowin6 (MITI Non-Linear Model): 0.1582 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7975 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): 1.04E-008 Pa (7.79E-011 mm Hg) Log Koa (Koawin est ): 16.305 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 289 Octanol/air (Koa) model: 4.95E+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 = 61.4610 E-12 cm3/molecule-sec Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.088 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 : 6084 Log Koc: 3.784 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.779E-002 L/mol-sec Kb Half-Life at pH 8: 103.126 days Kb Half-Life at pH 7: 2.823 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.217 (BCF = 1647) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 2.34E-016 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.463E+012 hours (2.276E+011 days) Half-Life from Model Lake : 5.959E+013 hours (2.483E+012 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 1.36e-005 4.18 1000 Water 5.8 1.44e+003 1000 Soil 72.7 2.88e+003 1000 Sediment 21.5 1.3e+004 0 Persistence Time: 3.62e+003 hr
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