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2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-methyl-3-nitrophenyl)-3-phenylpropanamide
Cc1ccc(cc1[N+](=O)[O-])NC(=O)C(Cc2ccccc2)N3C(=O)c4ccccc4C3=O
InChI=1S/C24H19N3O5/c1-15-11-12-17(14-20(15)27(31)32)25-22(28)21(13-16-7-3-2-4-8-16)26-23(29)18-9-5-6-10-19(18)24(26)30/h2-12,14,21H,13H2,1H3,(H,25,28)
QAZTYRTVRYRCNT-UHFFFAOYSA-N
CSID:2066867, http://www.chemspider.com/Chemical-Structure.2066867.html (accessed 00:13, Jul 7, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 719.89 (Adapted Stein & Brown method) Melting Pt (deg C): 315.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.66E-017 (Modified Grain method) Subcooled liquid VP: 4.88E-014 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): 0.04526 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.027608 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.321E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -15.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.125 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6856 Biowin2 (Non-Linear Model) : 0.5117 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8987 (months ) Biowin4 (Primary Survey Model) : 3.1930 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5927 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5322 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): 6.51E-012 Pa (4.88E-014 mm Hg) Log Koa (Koawin est ): 20.125 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.61E+005 Octanol/air (Koa) model: 3.27E+007 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 = 33.0404 E-12 cm3/molecule-sec Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.885 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 : 1.117E+004 Log Koc: 4.048 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 = 3.138 (BCF = 1375) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 1.75E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.933E+013 hours (2.889E+012 days) Half-Life from Model Lake : 7.563E+014 hours (3.151E+013 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 0.00303 7.77 1000 Water 6.29 1.44e+003 1000 Soil 75.3 2.88e+003 1000 Sediment 18.4 1.3e+004 0 Persistence Time: 3.44e+003 hr
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