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- Double-bond stereo
(3Z)-5-Chloro-3-{[(3-methylbutanoyl)oxy]imino}-1-[3-(trifluoromethyl)benzyl]-1,3-dihydro-2H-indol-2-one
FC(F)(F)c1cccc(c1)CN3c2ccc(Cl)cc2\C(=N\OC(=O)CC(C)C)C3=O
InChI=1S/C21H18ClF3N2O3/c1-12(2)8-18(28)30-26-19-16-10-15(22)6-7-17(16)27(20(19)29)11-13-4-3-5-14(9-13)21(23,24)25/h3-7,9-10,12H,8,11H2,1-2H3/b26-19-
MPSDQRYLWWPNPP-XHPQRKPJSA-N
CSID:7886037, http://www.chemspider.com/Chemical-Structure.7886037.html (accessed 22:52, Jul 6, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.41 (Adapted Stein & Brown method) Melting Pt (deg C): 210.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.58E-010 (Modified Grain method) Subcooled liquid VP: 3.38E-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): 0.115 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0050427 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.40E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.798E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -6.745 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0459 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4556 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9803 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4071 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1084 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): 4.51E-006 Pa (3.38E-008 mm Hg) Log Koa (Koawin est ): 11.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.666 Octanol/air (Koa) model: 0.108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.982 Octanol/air (Koa) model: 0.897 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.9886 E-12 cm3/molecule-sec Half-Life = 0.892 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.706 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.533E+005 Log Koc: 5.186 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.175E-002 L/mol-sec Kb Half-Life at pH 8: 87.434 days Kb Half-Life at pH 7: 2.394 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.071 (BCF = 1178) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 4.4E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.788E+005 hours (1.161E+004 days) Half-Life from Model Lake : 3.041E+006 hours (1.267E+005 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 0.0524 21.4 1000 Water 3.67 4.32e+003 1000 Soil 82 8.64e+003 1000 Sediment 14.2 3.89e+004 0 Persistence Time: 7.35e+003 hr
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