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3-Methyl-4-nitrobenzamide
Cc1cc(ccc1[N+](=O)[O-])C(=O)N
InChI=1S/C8H8N2O3/c1-5-4-6(8(9)11)2-3-7(5)10(12)13/h2-4H,1H3,(H2,9,11)
BCAAGQMIPKPDDX-UHFFFAOYSA-N
CSID:518002, http://www.chemspider.com/Chemical-Structure.518002.html (accessed 15:22, May 11, 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) = 1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.23 (Adapted Stein & Brown method) Melting Pt (deg C): 147.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3E-006 (Modified Grain method) Subcooled liquid VP: 5.73E-005 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): 2559 log Kow used: 1.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3432.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.64E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.057E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.10 (KowWin est) Log Kaw used: -9.404 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.504 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6216 Biowin2 (Non-Linear Model) : 0.7703 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5024 (weeks-months) Biowin4 (Primary Survey Model) : 3.6163 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1813 Biowin6 (MITI Non-Linear Model): 0.0286 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6039 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): 0.00764 Pa (5.73E-005 mm Hg) Log Koa (Koawin est ): 10.504 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000393 Octanol/air (Koa) model: 0.00783 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.014 Mackay model : 0.0305 Octanol/air (Koa) model: 0.385 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.4042 E-12 cm3/molecule-sec Half-Life = 4.449 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 53.388 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0222 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 98.31 Log Koc: 1.993 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 = 0.149 (BCF = 1.411) log Kow used: 1.10 (estimated) Volatilization from Water: Henry LC: 9.64E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.152E+007 hours (3.397E+006 days) Half-Life from Model Lake : 8.893E+008 hours (3.705E+007 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.000125 107 1000 Water 39.4 900 1000 Soil 60.5 1.8e+003 1000 Sediment 0.0852 8.1e+003 0 Persistence Time: 1.07e+003 hr
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