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2-Nitrobenzyl 4,5-dimethoxy-2-nitrobenzoate
[O-][N+](=O)c1ccccc1COC(=O)c2c(cc(OC)c(OC)c2)[N+]([O-])=O
InChI=1S/C16H14N2O8/c1-24-14-7-11(13(18(22)23)8-15(14)25-2)16(19)26-9-10-5-3-4-6-12(10)17(20)21/h3-8H,9H2,1-2H3
MMRLGHPBEHMBFP-UHFFFAOYSA-N
CSID:5899614, http://www.chemspider.com/Chemical-Structure.5899614.html (accessed 04:29, Jul 9, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.70 (Adapted Stein & Brown method) Melting Pt (deg C): 202.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-009 (Modified Grain method) Subcooled liquid VP: 9.45E-008 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): 8.362 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2227 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-013 atm-m3/mole Group Method: 1.07E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.126E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -11.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4030 Biowin2 (Non-Linear Model) : 0.8058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0833 (months ) Biowin4 (Primary Survey Model) : 3.4915 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0122 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1968 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): 1.26E-005 Pa (9.45E-008 mm Hg) Log Koa (Koawin est ): 14.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.238 Octanol/air (Koa) model: 25.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.896 Mackay model : 0.95 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.2845 E-12 cm3/molecule-sec Half-Life = 2.496 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.957 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2236 Log Koc: 3.349 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.371E-001 L/mol-sec Kb Half-Life at pH 8: 33.836 days Kb Half-Life at pH 7: 338.363 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.469 (BCF = 29.42) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 1.07E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.042E+008 hours (4.34E+006 days) Half-Life from Model Lake : 1.136E+009 hours (4.734E+007 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 0.000764 59.9 1000 Water 11.7 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.195 1.3e+004 0 Persistence Time: 2.59e+003 hr
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