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Methyl 2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CC(=O)C(C(C[N+](=O)[O-])c1ccc(c(c1)OC)OC)C(=O)OC
InChI=1S/C15H19NO7/c1-9(17)14(15(18)23-4)11(8-16(19)20)10-5-6-12(21-2)13(7-10)22-3/h5-7,11,14H,8H2,1-4H3
UHBZYRRWWAZFKP-UHFFFAOYSA-N
CSID:4465708, http://www.chemspider.com/Chemical-Structure.4465708.html (accessed 06:15, Jun 1, 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) = 0.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.56 (Adapted Stein & Brown method) Melting Pt (deg C): 156.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-007 (Modified Grain method) Subcooled liquid VP: 6.09E-006 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): 1040 log Kow used: 0.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 421.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.36E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.148E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.62 (KowWin est) Log Kaw used: -11.862 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.482 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0922 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4069 (weeks-months) Biowin4 (Primary Survey Model) : 3.6708 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6115 Biowin6 (MITI Non-Linear Model): 0.5223 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1463 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): 0.000812 Pa (6.09E-006 mm Hg) Log Koa (Koawin est ): 12.482 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00369 Octanol/air (Koa) model: 0.745 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.118 Mackay model : 0.228 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.8534 E-12 cm3/molecule-sec Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.682 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.173 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 82.7 Log Koc: 1.917 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec Kb Half-Life at pH 8: 638.399 years Kb Half-Life at pH 7: 6383.988 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.62 (estimated) Volatilization from Water: Henry LC: 3.36E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.143E+010 hours (1.31E+009 days) Half-Life from Model Lake : 3.429E+011 hours (1.429E+010 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 5.28e-007 5.36 1000 Water 43.8 900 1000 Soil 56.1 1.8e+003 1000 Sediment 0.0875 8.1e+003 0 Persistence Time: 1.01e+003 hr
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