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N-(4-Chlorophenyl)-3-nitrobenzamide
c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2ccc(cc2)Cl
InChI=1S/C13H9ClN2O3/c14-10-4-6-11(7-5-10)15-13(17)9-2-1-3-12(8-9)16(18)19/h1-8H,(H,15,17)
CMPTUSXHSQAMGT-UHFFFAOYSA-N
CSID:199649, http://www.chemspider.com/Chemical-Structure.199649.html (accessed 21:44, Jun 3, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.87 (Adapted Stein & Brown method) Melting Pt (deg C): 190.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.67E-009 (Modified Grain method) Subcooled liquid VP: 4.17E-007 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): 13.59 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.42 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.57E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.055E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -9.836 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.996 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3385 Biowin2 (Non-Linear Model) : 0.0599 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1573 (months ) Biowin4 (Primary Survey Model) : 3.3803 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1000 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1116 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): 5.56E-005 Pa (4.17E-007 mm Hg) Log Koa (Koawin est ): 12.996 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.054 Octanol/air (Koa) model: 2.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.661 Mackay model : 0.812 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.8474 E-12 cm3/molecule-sec Half-Life = 2.780 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 33.361 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.736 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 678.2 Log Koc: 2.831 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 = 1.735 (BCF = 54.3) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 3.57E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.728E+008 hours (1.137E+007 days) Half-Life from Model Lake : 2.976E+009 hours (1.24E+008 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 6.58e-005 66.7 1000 Water 10.1 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.37 1.3e+004 0 Persistence Time: 2.74e+003 hr
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