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Methyl 4-amino-2-methoxy-5-nitrobenzoate
COc1cc(c(cc1C(=O)OC)[N+](=O)[O-])N
InChI=1S/C9H10N2O5/c1-15-8-4-6(10)7(11(13)14)3-5(8)9(12)16-2/h3-4H,10H2,1-2H3
CUJURECWKNETII-UHFFFAOYSA-N
CSID:91261, http://www.chemspider.com/Chemical-Structure.91261.html (accessed 15:46, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.78 (Adapted Stein & Brown method) Melting Pt (deg C): 130.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.5E-006 (Modified Grain method) Subcooled liquid VP: 8.62E-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): 326.6 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 269.14 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 : 6.26E-011 atm-m3/mole Group Method: 4.99E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.834E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -8.592 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4072 Biowin2 (Non-Linear Model) : 0.8467 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4769 (weeks-months) Biowin4 (Primary Survey Model) : 3.6107 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2502 Biowin6 (MITI Non-Linear Model): 0.0270 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3441 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): 0.0115 Pa (8.62E-005 mm Hg) Log Koa (Koawin est ): 10.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000261 Octanol/air (Koa) model: 0.0205 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00934 Mackay model : 0.0205 Octanol/air (Koa) model: 0.621 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.7166 E-12 cm3/molecule-sec Half-Life = 0.220 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.635 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0149 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 17.95 Log Koc: 1.254 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.095E-002 L/mol-sec Kb Half-Life at pH 8: 88.203 days Kb Half-Life at pH 7: 2.415 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.094 (BCF = 12.42) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 6.26E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.407E+007 hours (5.861E+005 days) Half-Life from Model Lake : 1.534E+008 hours (6.394E+006 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 0.000545 5.27 1000 Water 17.9 900 1000 Soil 81.9 1.8e+003 1000 Sediment 0.11 8.1e+003 0 Persistence Time: 1.58e+003 hr
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