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Methyl 5-amino-2-nitrobenzoate
COC(=O)C1=C(C=CC(=C1)N)[N+](=O)[O-]
InChI=1S/C8H8N2O4/c1-14-8(11)6-4-5(9)2-3-7(6)10(12)13/h2-4H,9H2,1H3
HBQRFDGMJZUGQV-UHFFFAOYSA-N
CSID:9621750, http://www.chemspider.com/Chemical-Structure.9621750.html (accessed 16:04, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 333.68 (Adapted Stein & Brown method) Melting Pt (deg C): 117.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.87E-005 (Modified Grain method) Subcooled liquid VP: 0.000321 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): 1611 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 496.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.84E-011 atm-m3/mole Group Method: 6.14E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.200E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -8.704 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.404 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2895 Biowin2 (Non-Linear Model) : 0.4718 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6013 (weeks-months) Biowin4 (Primary Survey Model) : 3.5769 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1521 Biowin6 (MITI Non-Linear Model): 0.0191 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1502 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): 0.0428 Pa (0.000321 mm Hg) Log Koa (Koawin est ): 10.404 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.01E-005 Octanol/air (Koa) model: 0.00622 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00253 Mackay model : 0.00558 Octanol/air (Koa) model: 0.332 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.1932 E-12 cm3/molecule-sec Half-Life = 3.350 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 40.195 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00405 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 24.7 Log Koc: 1.393 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.610 (BCF = 4.078) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 6.14E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.336E+007 hours (5.565E+005 days) Half-Life from Model Lake : 1.457E+008 hours (6.071E+006 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 0.000659 80.4 1000 Water 28.9 900 1000 Soil 71 1.8e+003 1000 Sediment 0.0834 8.1e+003 0 Persistence Time: 1.27e+003 hr
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