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Methyl 4-(4,5-dimethoxy-2-nitrophenyl)-1,2-dimethyl-1H-pyrrole-3-carboxylate
Cc1c(c(cn1C)c2cc(c(cc2[N+](=O)[O-])OC)OC)C(=O)OC
InChI=1S/C16H18N2O6/c1-9-15(16(19)24-5)11(8-17(9)2)10-6-13(22-3)14(23-4)7-12(10)18(20)21/h6-8H,1-5H3
FJAXEHSRPNTENB-UHFFFAOYSA-N
CSID:317154, http://www.chemspider.com/Chemical-Structure.317154.html (accessed 09:10, Apr 23, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.00 (Adapted Stein & Brown method) Melting Pt (deg C): 189.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.73E-009 (Modified Grain method) Subcooled liquid VP: 4.64E-007 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): 8.019 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4756 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.789E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -10.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.264 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7760 Biowin2 (Non-Linear Model) : 0.9927 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2399 (months ) Biowin4 (Primary Survey Model) : 3.5717 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3319 Biowin6 (MITI Non-Linear Model): 0.0243 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1736 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): 6.19E-005 Pa (4.64E-007 mm Hg) Log Koa (Koawin est ): 13.264 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0485 Octanol/air (Koa) model: 4.51 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.637 Mackay model : 0.795 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.6389 E-12 cm3/molecule-sec Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.082 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.716 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2698 Log Koc: 3.431 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 = 1.637 (BCF = 43.37) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 1.46E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.332E+008 hours (3.055E+007 days) Half-Life from Model Lake : 7.999E+009 hours (3.333E+008 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 2.53e-005 4.16 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.29 1.3e+004 0 Persistence Time: 2.7e+003 hr
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