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- Double-bond stereo
(3Z)-3-{[(4-Chlorobutanoyl)oxy]imino}-5-methyl-1-[3-(trifluoromethyl)benzyl]-1,3-dihydro-2H-indol-2-one
FC(F)(F)c1cccc(c1)CN3c2ccc(cc2\C(=N\OC(=O)CCCCl)C3=O)C
InChI=1S/C21H18ClF3N2O3/c1-13-7-8-17-16(10-13)19(26-30-18(28)6-3-9-22)20(29)27(17)12-14-4-2-5-15(11-14)21(23,24)25/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3/b26-19-
NWIXDIFDWBXSMW-XHPQRKPJSA-N
CSID:7902489, http://www.chemspider.com/Chemical-Structure.7902489.html (accessed 00:28, Jul 7, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.78 (Adapted Stein & Brown method) Melting Pt (deg C): 219.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.02E-011 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 0.1921 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0047756 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.711E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -7.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1716 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4142 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9765 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2220 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7156 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): 1.45E-006 Pa (1.09E-008 mm Hg) Log Koa (Koawin est ): 11.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06 Octanol/air (Koa) model: 0.151 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.923 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.1648 E-12 cm3/molecule-sec Half-Life = 0.443 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.312 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.829E+005 Log Koc: 5.262 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.749E-001 L/mol-sec Kb Half-Life at pH 8: 16.892 days Kb Half-Life at pH 7: 168.920 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.870 (BCF = 742.1) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 1.74E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.049E+005 hours (2.937E+004 days) Half-Life from Model Lake : 7.69E+006 hours (3.204E+005 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.0451 10.6 1000 Water 4.45 4.32e+003 1000 Soil 86 8.64e+003 1000 Sediment 9.46 3.89e+004 0 Persistence Time: 6.32e+003 hr
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