2-Chloro-N-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide
c1ccc(c(c1)C(=O)N(CC(=O)c2ccc(cc2)F)N3C(=O)C4CC=CCC4C3=O)Cl
InChI=1S/C23H18ClFN2O4/c24-19-8-4-3-7-18(19)21(29)26(13-20(28)14-9-11-15(25)12-10-14)27-22(30)16-5-1-2-6-17(16)23(27)31/h1-4,7-12,16-17H,5-6,13H2
KMLFMRFINBLGFQ-UHFFFAOYSA-N
CSID:3151617, http://www.chemspider.com/Chemical-Structure.3151617.html (accessed 08:15, Sep 30, 2023)
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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 646.58 (Adapted Stein & Brown method) Melting Pt (deg C): 281.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.5E-015 (Modified Grain method) Subcooled liquid VP: 4.41E-012 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): 1.01 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.13E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.733E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -13.773 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.553 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4479 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5889 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0376 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2663 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0037 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): 5.88E-010 Pa (4.41E-012 mm Hg) Log Koa (Koawin est ): 17.553 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.1E+003 Octanol/air (Koa) model: 8.77E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.9680 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.178 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.193E+004 Log Koc: 4.341 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 = 1.369 (BCF = 23.39) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 4.13E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.977E+012 hours (1.24E+011 days) Half-Life from Model Lake : 3.247E+013 hours (1.353E+012 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 0.00028 0.868 1000 Water 4.39 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.04 3.89e+004 0 Persistence Time: 7.73e+003 hr
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