Try beta.chemspider
- 1 of 1 defined stereocentres
[(1S)-1-(2-Chlorophenyl)-3-(4-chlorophenyl)-3-oxopropyl]malononitrile
c1ccc(c(c1)[C@@H](CC(=O)c2ccc(cc2)Cl)C(C#N)C#N)Cl
InChI=1S/C18H12Cl2N2O/c19-14-7-5-12(6-8-14)18(23)9-16(13(10-21)11-22)15-3-1-2-4-17(15)20/h1-8,13,16H,9H2/t16-/m0/s1
RTPPZBYTKRRYNO-INIZCTEOSA-N
CSID:685052, http://www.chemspider.com/Chemical-Structure.685052.html (accessed 20:18, Apr 26, 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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.46 (Adapted Stein & Brown method) Melting Pt (deg C): 194.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-009 (Modified Grain method) Subcooled liquid VP: 9.04E-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): 0.1354 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.5821 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.003E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -11.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.458 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8948 Biowin2 (Non-Linear Model) : 0.9711 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7654 (months ) Biowin4 (Primary Survey Model) : 2.8007 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0192 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3450 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): 1.21E-005 Pa (9.04E-008 mm Hg) Log Koa (Koawin est ): 16.458 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.249 Octanol/air (Koa) model: 7.05E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.9 Mackay model : 0.952 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.1549 E-12 cm3/molecule-sec Half-Life = 0.813 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.757 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.43E+004 Log Koc: 4.535 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.460 (BCF = 288.3) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 1.32E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.217E+009 hours (3.424E+008 days) Half-Life from Model Lake : 8.964E+010 hours (3.735E+009 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 6.54e-006 19.5 1000 Water 5.38 1.44e+003 1000 Soil 70 2.88e+003 1000 Sediment 24.7 1.3e+004 0 Persistence Time: 3.76e+003 hr
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