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- 10 of 10 defined stereocentres
Methyl (2alpha,3alpha)-2,3-dihydroxyursa-12,20(30)-dien-28-oate
COC(=O)[C@@]35CCC(=C)[C@H](C)[C@H]5\C4=C\C[C@H]2[C@@](C)(CC[C@@H]1[C@]2(C)C[C@@H](O)[C@@H](O)[C@]1(C)C)[C@]4(C)CC3
InChI=1S/C31H48O4/c1-18-11-14-31(26(34)35-8)16-15-29(6)20(24(31)19(18)2)9-10-23-28(5)17-21(32)25(33)27(3,4)22(28)12-13-30(23,29)7/h9,19,21-25,32-33H,1,10-17H2,2-8H3/t19-,21+,22-,23+,24-,25+,28-,29+,30+,31-/m0/s1
OFQVNFFJOVLEMM-BJDOEGDVSA-N
Date of deprecation: 11:05, Feb 21, 2014 Reason for deprecation: Deprecate record: there are no supporting data sources.
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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) = 7.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.80 (Adapted Stein & Brown method) Melting Pt (deg C): 227.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.9E-014 (Modified Grain method) Subcooled liquid VP: 5.81E-012 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): 0.0008279 log Kow used: 7.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18888 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.95E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.005E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.07 (KowWin est) Log Kaw used: -6.391 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.461 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0888 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5275 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8691 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5281 Biowin6 (MITI Non-Linear Model): 0.0246 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8987 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): 7.75E-010 Pa (5.81E-012 mm Hg) Log Koa (Koawin est ): 13.461 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.87E+003 Octanol/air (Koa) model: 7.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.6638 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.699 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 Hrs 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 : 7.793E+004 Log Koc: 4.892 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.529E-007 L/mol-sec Kb Half-Life at pH 8: 8.683E+004 years Kb Half-Life at pH 7: 8.683E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.719 (BCF = 5.236e+004) log Kow used: 7.07 (estimated) Volatilization from Water: Henry LC: 9.95E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.296E+005 hours (5398 days) Half-Life from Model Lake : 1.413E+006 hours (5.89E+004 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.10 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 0.00419 0.973 1000 Water 0.825 4.32e+003 1000 Soil 40.7 8.64e+003 1000 Sediment 58.5 3.89e+004 0 Persistence Time: 1.06e+004 hr
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