2-(3-Methoxypropyl)-1,3-dioxo-N-[2-(trifluoromethyl)phenyl]-5-isoindolinecarboxamide
COCCCN1C(=O)c2ccc(cc2C1=O)C(=O)Nc3ccccc3C(F)(F)F
InChI=1S/C20H17F3N2O4/c1-29-10-4-9-25-18(27)13-8-7-12(11-14(13)19(25)28)17(26)24-16-6-3-2-5-15(16)20(21,22)23/h2-3,5-8,11H,4,9-10H2,1H3,(H,24,26)
REAKFQSGNYDRLD-UHFFFAOYSA-N
CSID:2924629, http://www.chemspider.com/Chemical-Structure.2924629.html (accessed 10:03, Apr 19, 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) = 2.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.12 (Adapted Stein & Brown method) Melting Pt (deg C): 265.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.18E-014 (Modified Grain method) Subcooled liquid VP: 3.15E-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): 10.66 log Kow used: 2.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30149 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.13E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.601E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.83 (KowWin est) Log Kaw used: -13.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1035 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7253 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1827 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1104 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6587 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): 4.2E-009 Pa (3.15E-011 mm Hg) Log Koa (Koawin est ): 16.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 714 Octanol/air (Koa) model: 4.45E+003 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 = 19.7471 E-12 cm3/molecule-sec Half-Life = 0.542 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.500 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 : 2297 Log Koc: 3.361 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 = 1.481 (BCF = 30.25) log Kow used: 2.83 (estimated) Volatilization from Water: Henry LC: 9.13E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.293E+012 hours (5.386E+010 days) Half-Life from Model Lake : 1.41E+013 hours (5.876E+011 days) Removal In Wastewater Treatment: Total removal: 4.48 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.37 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 0.000109 13 1000 Water 8.16 4.32e+003 1000 Soil 91.7 8.64e+003 1000 Sediment 0.151 3.89e+004 0 Persistence Time: 5.94e+003 hr
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