Try beta.chemspider
Diethyl 5-({2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetoxy}methyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate
CCOC(=O)c1c(c([nH]c1COC(=O)COc2cccc3c2OC(C3)(C)C)C(=O)OCC)C
InChI=1S/C24H29NO8/c1-6-29-22(27)19-14(3)20(23(28)30-7-2)25-16(19)12-32-18(26)13-31-17-10-8-9-15-11-24(4,5)33-21(15)17/h8-10,25H,6-7,11-13H2,1-5H3
UOOMMKASIGOKFB-UHFFFAOYSA-N
CSID:1592013, http://www.chemspider.com/Chemical-Structure.1592013.html (accessed 10:00, Apr 29, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.36 (Adapted Stein & Brown method) Melting Pt (deg C): 226.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.41E-011 (Modified Grain method) Subcooled liquid VP: 4.92E-009 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): 0.1043 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2296 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.977E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -12.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2406 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1263 (months ) Biowin4 (Primary Survey Model) : 3.7354 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9390 Biowin6 (MITI Non-Linear Model): 0.8066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3459 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): 6.56E-007 Pa (4.92E-009 mm Hg) Log Koa (Koawin est ): 17.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.57 Octanol/air (Koa) model: 1.24E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.4653 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.595 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.116E+005 Log Koc: 5.048 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.416E+001 L/mol-sec Kb Half-Life at pH 8: 13.598 hours Kb Half-Life at pH 7: 5.666 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.992 (BCF = 981.9) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 2.99E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.197E+011 hours (1.749E+010 days) Half-Life from Model Lake : 4.579E+012 hours (1.908E+011 days) Removal In Wastewater Treatment: Total removal: 69.95 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 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 3.36e-006 3.19 1000 Water 6.9 1.44e+003 1000 Soil 79.9 2.88e+003 1000 Sediment 13.2 1.3e+004 0 Persistence Time: 3.29e+003 hr
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