Try beta.chemspider
2-[1-(1,3-Benzodioxol-5-ylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl 2,4,5-trimethoxybenzoate
Cc1cc(c(n1Cc2ccc3c(c2)OCO3)C)C(=O)COC(=O)c4cc(c(cc4OC)OC)OC
InChI=1S/C26H27NO8/c1-15-8-18(16(2)27(15)12-17-6-7-21-25(9-17)35-14-34-21)20(28)13-33-26(29)19-10-23(31-4)24(32-5)11-22(19)30-3/h6-11H,12-14H2,1-5H3
RHYQQXWLXRKJAS-UHFFFAOYSA-N
CSID:1820049, http://www.chemspider.com/Chemical-Structure.1820049.html (accessed 22:34, May 14, 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.32 (Adapted Stein & Brown method) Melting Pt (deg C): 250.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.95E-013 (Modified Grain method) Subcooled liquid VP: 2.26E-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): 0.09242 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0094973 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.78E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.450E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -14.944 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.634 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4682 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8125 (months ) Biowin4 (Primary Survey Model) : 3.6083 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8642 Biowin6 (MITI Non-Linear Model): 0.6114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1501 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): 3.01E-008 Pa (2.26E-010 mm Hg) Log Koa (Koawin est ): 19.634 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 99.6 Octanol/air (Koa) model: 1.06E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.0034 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.620 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.522E+005 Log Koc: 5.742 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.170E+000 L/mol-sec Kb Half-Life at pH 8: 6.855 days Kb Half-Life at pH 7: 68.546 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.073 (BCF = 118.4) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 2.78E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.621E+013 hours (1.926E+012 days) Half-Life from Model Lake : 5.042E+014 hours (2.101E+013 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 7.86e-007 1.24 1000 Water 7.2 1.44e+003 1000 Soil 81.8 2.88e+003 1000 Sediment 11 1.3e+004 0 Persistence Time: 3.21e+003 hr
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