Try beta.chemspider
Methyl 2-methoxy-5-nitrobenzoate
COC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OC
InChI=1S/C9H9NO5/c1-14-8-4-3-6(10(12)13)5-7(8)9(11)15-2/h3-5H,1-2H3
DOBFJVVTBNTGCW-UHFFFAOYSA-N
CSID:5383867, http://www.chemspider.com/Chemical-Structure.5383867.html (accessed 01:11, Apr 27, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.19 (Adapted Stein & Brown method) Melting Pt (deg C): 95.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00021 (Modified Grain method) Subcooled liquid VP: 0.00102 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): 523.1 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1025.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.10E-009 atm-m3/mole Group Method: 1.23E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.116E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -6.480 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.210 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6481 Biowin2 (Non-Linear Model) : 0.9787 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6450 (weeks-months) Biowin4 (Primary Survey Model) : 3.7408 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4607 Biowin6 (MITI Non-Linear Model): 0.1411 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5265 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): 0.136 Pa (0.00102 mm Hg) Log Koa (Koawin est ): 8.210 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E-005 Octanol/air (Koa) model: 3.98E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000796 Mackay model : 0.00176 Octanol/air (Koa) model: 0.00317 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.9107 E-12 cm3/molecule-sec Half-Life = 5.598 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 67.177 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00128 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 64.97 Log Koc: 1.813 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.432E+000 L/mol-sec Kb Half-Life at pH 8: 5.604 days Kb Half-Life at pH 7: 56.038 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.630 (BCF = 4.262) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 1.23E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6919 hours (288.3 days) Half-Life from Model Lake : 7.56E+004 hours (3150 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.943 134 1000 Water 30.8 900 1000 Soil 68.1 1.8e+003 1000 Sediment 0.0911 8.1e+003 0 Persistence Time: 1.05e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight