- 4 of 5 defined stereocentres
Methyl (2S)-2-{(1R,3aS,4S,7aS)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-5-oxooctahydro-1H-inden-1-yl}propanoate
Cc1ccc(cc1CC[C@H]2[C@@H]3CC[C@@H]([C@]3(CCC2=O)C)C(C)C(=O)OC)O
InChI=1S/C23H32O4/c1-14-5-7-17(24)13-16(14)6-8-18-20-10-9-19(15(2)22(26)27-4)23(20,3)12-11-21(18)25/h5,7,13,15,18-20,24H,6,8-12H2,1-4H3/t15?,18-,19+,20-,23+/m0/s1
FQTXLEJDKGILIT-HTSURARHSA-N
CSID:113832, http://www.chemspider.com/Chemical-Structure.113832.html (accessed 14:55, 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) = 5.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.79 (Adapted Stein & Brown method) Melting Pt (deg C): 196.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.14E-010 (Modified Grain method) Subcooled liquid VP: 3.25E-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): 0.3382 log Kow used: 5.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2859 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.80E-012 atm-m3/mole Group Method: 1.04E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.449E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.51 (KowWin est) Log Kaw used: -9.707 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.217 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7924 Biowin2 (Non-Linear Model) : 0.8436 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1883 (months ) Biowin4 (Primary Survey Model) : 3.2662 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3239 Biowin6 (MITI Non-Linear Model): 0.0709 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1576 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): 4.33E-006 Pa (3.25E-008 mm Hg) Log Koa (Koawin est ): 15.217 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.692 Octanol/air (Koa) model: 405 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.7027 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.005 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.226E+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 : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.543 (BCF = 3493) log Kow used: 5.51 (estimated) Volatilization from Water: Henry LC: 1.04E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.087E+010 hours (4.527E+008 days) Half-Life from Model Lake : 1.185E+011 hours (4.939E+009 days) Removal In Wastewater Treatment: Total removal: 88.41 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.66 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 1.2e-005 2.01 1000 Water 4.01 1.44e+003 1000 Soil 61 2.88e+003 1000 Sediment 35 1.3e+004 0 Persistence Time: 4.31e+003 hr
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