Try beta.chemspider
Diethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate
CCOC(=O)c1c(n(c(c1C(=O)OCC)C)CCc2ccc(c(c2)OC)OC)C
InChI=1S/C22H29NO6/c1-7-28-21(24)19-14(3)23(15(4)20(19)22(25)29-8-2)12-11-16-9-10-17(26-5)18(13-16)27-6/h9-10,13H,7-8,11-12H2,1-6H3
NTLXIDRRWPVIOR-UHFFFAOYSA-N
CSID:1176562, http://www.chemspider.com/Chemical-Structure.1176562.html (accessed 12:21, May 21, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.25 (Adapted Stein & Brown method) Melting Pt (deg C): 175.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.47E-009 (Modified Grain method) Subcooled liquid VP: 2.73E-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): 0.1513 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20686 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.47E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.621E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -9.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3316 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2472 (months ) Biowin4 (Primary Survey Model) : 3.6722 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7915 Biowin6 (MITI Non-Linear Model): 0.6529 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1439 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): 3.64E-005 Pa (2.73E-007 mm Hg) Log Koa (Koawin est ): 14.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0824 Octanol/air (Koa) model: 97.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.749 Mackay model : 0.868 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.1149 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.972 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.269E+004 Log Koc: 4.103 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.551E-002 L/mol-sec Kb Half-Life at pH 8: 106.231 days Kb Half-Life at pH 7: 2.908 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.163 (BCF = 1456) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 6.47E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.818E+008 hours (7.574E+006 days) Half-Life from Model Lake : 1.983E+009 hours (8.262E+007 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 0.000122 1.94 1000 Water 6.09 1.44e+003 1000 Soil 74.5 2.88e+003 1000 Sediment 19.4 1.3e+004 0 Persistence Time: 3.52e+003 hr
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