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Dimethyl 2-({[(2,5-dimethyl-3-furoyl)oxy]acetyl}amino)terephthalate
Cc1cc(c(o1)C)C(=O)OCC(=O)Nc2cc(ccc2C(=O)OC)C(=O)OC
InChI=1S/C19H19NO8/c1-10-7-14(11(2)28-10)19(24)27-9-16(21)20-15-8-12(17(22)25-3)5-6-13(15)18(23)26-4/h5-8H,9H2,1-4H3,(H,20,21)
KBXWKPDRTRSXDK-UHFFFAOYSA-N
CSID:1923058, http://www.chemspider.com/Chemical-Structure.1923058.html (accessed 03:30, Jul 6, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.90 (Adapted Stein & Brown method) Melting Pt (deg C): 218.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-010 (Modified Grain method) Subcooled liquid VP: 1.29E-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): 3.511 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 861.13 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.620E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -13.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.891 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4042 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5554 (weeks-months) Biowin4 (Primary Survey Model) : 4.0412 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8776 Biowin6 (MITI Non-Linear Model): 0.7451 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4747 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): 1.72E-006 Pa (1.29E-008 mm Hg) Log Koa (Koawin est ): 16.891 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74 Octanol/air (Koa) model: 1.91E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.0027 E-12 cm3/molecule-sec Half-Life = 0.334 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.011 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2939 Log Koc: 3.468 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.826E-001 L/mol-sec Kb Half-Life at pH 8: 10.251 days Kb Half-Life at pH 7: 102.510 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.011 (BCF = 102.5) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 1.04E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.111E+012 hours (4.629E+010 days) Half-Life from Model Lake : 1.212E+013 hours (5.049E+011 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 7.67e-007 8.02 1000 Water 11.6 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.879 8.1e+003 0 Persistence Time: 1.84e+003 hr
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