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2-Oxo-2-(1H-pyrrol-2-yl)ethyl N-(3,4,5-trimethoxybenzoyl)glycinate
COc1cc(cc(c1OC)OC)C(=O)NCC(=O)OCC(=O)c2ccc[nH]2
InChI=1S/C18H20N2O7/c1-24-14-7-11(8-15(25-2)17(14)26-3)18(23)20-9-16(22)27-10-13(21)12-5-4-6-19-12/h4-8,19H,9-10H2,1-3H3,(H,20,23)
QOVVDYONXKMTAP-UHFFFAOYSA-N
CSID:2270103, http://www.chemspider.com/Chemical-Structure.2270103.html (accessed 23:18, May 13, 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) = -0.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.60 (Adapted Stein & Brown method) Melting Pt (deg C): 239.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.79E-012 (Modified Grain method) Subcooled liquid VP: 9.85E-010 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): 217.1 log Kow used: -0.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2789.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.59E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.093E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.02 (KowWin est) Log Kaw used: -17.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.488 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3553 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2566 (weeks-months) Biowin4 (Primary Survey Model) : 3.9483 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9074 Biowin6 (MITI Non-Linear Model): 0.7878 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0817 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): 1.31E-007 Pa (9.85E-010 mm Hg) Log Koa (Koawin est ): 17.488 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.8 Octanol/air (Koa) model: 7.55E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 197.0406 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.651 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 232 Log Koc: 2.365 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.462E+000 L/mol-sec Kb Half-Life at pH 8: 2.317 days Kb Half-Life at pH 7: 23.173 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.02 (estimated) Volatilization from Water: Henry LC: 7.59E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.497E+016 hours (6.235E+014 days) Half-Life from Model Lake : 1.633E+017 hours (6.802E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.52e-009 1.3 1000 Water 45.8 900 1000 Soil 54.1 1.8e+003 1000 Sediment 0.0887 8.1e+003 0 Persistence Time: 981 hr
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