2-Isobutyl-1,3-dioxo-N-[4-(trifluoromethoxy)phenyl]-5-isoindolinecarboxamide
CC(C)CN1C(=O)c2ccc(cc2C1=O)C(=O)Nc3ccc(cc3)OC(F)(F)F
InChI=1S/C20H17F3N2O4/c1-11(2)10-25-18(27)15-8-3-12(9-16(15)19(25)28)17(26)24-13-4-6-14(7-5-13)29-20(21,22)23/h3-9,11H,10H2,1-2H3,(H,24,26)
JNJYPWMSXLDKAH-UHFFFAOYSA-N
CSID:1106005, http://www.chemspider.com/Chemical-Structure.1106005.html (accessed 10:07, Mar 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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.13 (Adapted Stein & Brown method) Melting Pt (deg C): 262.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-013 (Modified Grain method) Subcooled liquid VP: 4.8E-011 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): 0.2917 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.042354 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.55E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.200E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -12.644 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3757 Biowin2 (Non-Linear Model) : 0.0296 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6759 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2696 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0657 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5208 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): 6.4E-009 Pa (4.8E-011 mm Hg) Log Koa (Koawin est ): 17.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 469 Octanol/air (Koa) model: 4.94E+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 = 19.3630 E-12 cm3/molecule-sec Half-Life = 0.552 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.629 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 7630 Log Koc: 3.883 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 = 2.890 (BCF = 776.2) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 5.55E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.127E+011 hours (8.861E+009 days) Half-Life from Model Lake : 2.32E+012 hours (9.666E+010 days) Removal In Wastewater Treatment: Total removal: 64.10 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.52 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 0.000287 13.3 1000 Water 3.4 4.32e+003 1000 Soil 89 8.64e+003 1000 Sediment 7.59 3.89e+004 0 Persistence Time: 8.78e+003 hr
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