Try beta.chemspider
- 2 of 2 defined stereocentres
(1S)-1,2-Bis(4-methylphenyl)-2-oxoethyl (1S)-2,2-dichloro-1-methylcyclopropanecarboxylate
O=C(O[C@@H](c1ccc(cc1)C)C(=O)c2ccc(cc2)C)[C@]3(C)CC3(Cl)Cl
InChI=1S/C21H20Cl2O3/c1-13-4-8-15(9-5-13)17(24)18(16-10-6-14(2)7-11-16)26-19(25)20(3)12-21(20,22)23/h4-11,18H,12H2,1-3H3/t18-,20-/m0/s1
GOZOQBCWFBZTPF-ICSRJNTNSA-N
CSID:6171889, http://www.chemspider.com/Chemical-Structure.6171889.html (accessed 07:15, May 1, 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) = 5.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.15 (Adapted Stein & Brown method) Melting Pt (deg C): 180.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-008 (Modified Grain method) Subcooled liquid VP: 8.62E-007 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): 0.05783 log Kow used: 5.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.03504 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.843E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.59 (KowWin est) Log Kaw used: -7.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.660 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2610 Biowin2 (Non-Linear Model) : 0.0073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5319 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8448 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3060 Biowin6 (MITI Non-Linear Model): 0.0203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7552 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): 0.000115 Pa (8.62E-007 mm Hg) Log Koa (Koawin est ): 12.660 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0261 Octanol/air (Koa) model: 1.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.485 Mackay model : 0.676 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.5387 E-12 cm3/molecule-sec Half-Life = 0.790 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.480 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.581 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.316E+004 Log Koc: 4.521 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.124E-003 L/mol-sec Kb Half-Life at pH 8: 3.587 years Kb Half-Life at pH 7: 35.867 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.118 (BCF = 13.11) log Kow used: 5.59 (estimated) Volatilization from Water: Henry LC: 2.08E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.568E+005 hours (2.32E+004 days) Half-Life from Model Lake : 6.074E+006 hours (2.531E+005 days) Removal In Wastewater Treatment: Total removal: 89.31 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.56 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 0.00511 19 1000 Water 1.84 4.32e+003 1000 Soil 68.1 8.64e+003 1000 Sediment 30.1 3.89e+004 0 Persistence Time: 1.11e+004 hr
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