Try beta.chemspider
Diethyl 2,3-bis(3,4-dimethoxybenzyl)succinate
CCOC(=O)C(Cc1ccc(c(c1)OC)OC)C(Cc2ccc(c(c2)OC)OC)C(=O)OCC
InChI=1S/C26H34O8/c1-7-33-25(27)19(13-17-9-11-21(29-3)23(15-17)31-5)20(26(28)34-8-2)14-18-10-12-22(30-4)24(16-18)32-6/h9-12,15-16,19-20H,7-8,13-14H2,1-6H3
TVADNSHPOHAXAN-UHFFFAOYSA-N
CSID:256472, http://www.chemspider.com/Chemical-Structure.256472.html (accessed 12:32, 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.89 (Adapted Stein & Brown method) Melting Pt (deg C): 195.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.75E-010 (Modified Grain method) Subcooled liquid VP: 2.32E-008 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): 0.06444 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0030285 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-013 atm-m3/mole Group Method: 1.07E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.634E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (KowWin est) Log Kaw used: -11.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.182 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5070 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0487 (months ) Biowin4 (Primary Survey Model) : 3.7924 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7066 Biowin6 (MITI Non-Linear Model): 0.5638 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3185 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): 3.09E-006 Pa (2.32E-008 mm Hg) Log Koa (Koawin est ): 16.182 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.97 Octanol/air (Koa) model: 3.73E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.2012 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.244 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.793E+005 Log Koc: 5.446 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.499E-005 L/mol-sec Kb Half-Life at pH 8: 337.957 years Kb Half-Life at pH 7: 3379.575 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.094 (BCF = 1243) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 1.07E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.192E+007 hours (4.967E+005 days) Half-Life from Model Lake : 1.3E+008 hours (5.418E+006 days) Removal In Wastewater Treatment: Total removal: 75.36 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.70 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 0.0148 2.49 1000 Water 7.24 1.44e+003 1000 Soil 73.8 2.88e+003 1000 Sediment 19 1.3e+004 0 Persistence Time: 2.93e+003 hr
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