Try beta.chemspider
- 1 of 1 defined stereocentres
2-{[(2R)-2-(3-Chlorophenyl)-2-oxiranyl]methyl}-2-ethyl-1H-indene-1,3(2H)-dione
O=C2c1ccccc1C(=O)C2(CC)C[C@@]3(OC3)c4cccc(Cl)c4
InChI=1S/C20H17ClO3/c1-2-19(17(22)15-8-3-4-9-16(15)18(19)23)11-20(12-24-20)13-6-5-7-14(21)10-13/h3-10H,2,11-12H2,1H3/t20-/m0/s1
PMAAYIYCDXGUAP-FQEVSTJZSA-N
CSID:9327101, http://www.chemspider.com/Chemical-Structure.9327101.html (accessed 23:50, Apr 29, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.07 (Adapted Stein & Brown method) Melting Pt (deg C): 191.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-007 (Modified Grain method) MP (exp database): 61 deg C VP (exp database): 2.00E-08 mm Hg at 25 deg C Subcooled liquid VP: 4.54E-008 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.88 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 14 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.9454 mg/L Wat Sol (Exper. database match) = 14.00 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-012 atm-m3/mole Group Method: Incomplete Exper Database: 6.41E-10 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.803E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -7.582 (exp database) Log Koa (KOAWIN v1.10 estimate): 11.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2987 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7616 (months ) Biowin4 (Primary Survey Model) : 2.8296 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2613 Biowin6 (MITI Non-Linear Model): 0.0432 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1867 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): 6.05E-006 Pa (4.54E-008 mm Hg) Log Koa (Koawin est ): 11.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.496 Octanol/air (Koa) model: 0.0875 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.975 Octanol/air (Koa) model: 0.875 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.7289 E-12 cm3/molecule-sec Half-Life = 0.516 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.192 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 978.1 Log Koc: 2.990 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 2.629E+005 L/mol-sec Ka Half-Life at pH 7: 26.363 seconds Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.515 (BCF = 32.72) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 6.41E-010 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.686E+006 hours (7.026E+004 days) Half-Life from Model Lake : 1.84E+007 hours (7.665E+005 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 0.00329 12.4 1000 Water 8.58 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.39 1.3e+004 0 Persistence Time: 2.9e+003 hr
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