3-(1,3-Dioxooctahydro-2H-isoindol-2-yl)-N-(4-fluoro-3-nitrophenyl)propanamide
c1cc(c(cc1NC(=O)CCN2C(=O)C3CCCCC3C2=O)[N+](=O)[O-])F
InChI=1S/C17H18FN3O5/c18-13-6-5-10(9-14(13)21(25)26)19-15(22)7-8-20-16(23)11-3-1-2-4-12(11)17(20)24/h5-6,9,11-12H,1-4,7-8H2,(H,19,22)
YFAQJNGAFAMCIK-UHFFFAOYSA-N
CSID:12549887, http://www.chemspider.com/Chemical-Structure.12549887.html (accessed 03:00, Apr 20, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.74 (Adapted Stein & Brown method) Melting Pt (deg C): 266.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.37E-014 (Modified Grain method) Subcooled liquid VP: 2.86E-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): 26.75 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 155.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.90E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.138E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -14.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.017 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3303 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7655 (months ) Biowin4 (Primary Survey Model) : 3.4340 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1851 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5813 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): 3.81E-009 Pa (2.86E-011 mm Hg) Log Koa (Koawin est ): 17.017 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 787 Octanol/air (Koa) model: 2.55E+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 = 51.8833 E-12 cm3/molecule-sec Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.474 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 : 1.124E+004 Log Koc: 4.051 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 = 1.008 (BCF = 10.18) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 3.9E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.862E+013 hours (1.192E+012 days) Half-Life from Model Lake : 3.122E+014 hours (1.301E+013 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 1.45e-005 4.95 1000 Water 18.8 1.44e+003 1000 Soil 81.1 2.88e+003 1000 Sediment 0.1 1.3e+004 0 Persistence Time: 2.11e+003 hr
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