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- Double-bond stereo
Diethyl (4Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxybenzylidene)dihydro-3,3(2H)-furandicarboxylate
O=C(OCC)C4(C(=C\c1ccc(OC)cc1)\COC4c3cc2OCOc2cc3)C(=O)OCC
InChI=1S/C25H26O8/c1-4-29-23(26)25(24(27)30-5-2)18(12-16-6-9-19(28-3)10-7-16)14-31-22(25)17-8-11-20-21(13-17)33-15-32-20/h6-13,22H,4-5,14-15H2,1-3H3/b18-12+
UGOLMISQPUQZEC-LDADJPATSA-N
CSID:8775186, http://www.chemspider.com/Chemical-Structure.8775186.html (accessed 12:57, Apr 25, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.42 (Adapted Stein & Brown method) Melting Pt (deg C): 209.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-010 (Modified Grain method) Subcooled liquid VP: 1.49E-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): 2.034 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.447 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.11E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.880E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -10.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2146 Biowin2 (Non-Linear Model) : 0.0064 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1790 (months ) Biowin4 (Primary Survey Model) : 3.5444 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5244 Biowin6 (MITI Non-Linear Model): 0.0797 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8113 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): 1.99E-006 Pa (1.49E-008 mm Hg) Log Koa (Koawin est ): 14.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51 Octanol/air (Koa) model: 40.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 398.0078 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.349 Min Ozone Reaction: OVERALL Ozone Rate Constant = 23.289999 E-17 cm3/molecule-sec Half-Life = 0.049 Days (at 7E11 mol/cm3) Half-Life = 1.181 Hrs Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 75.85 Log Koc: 1.880 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.602E-006 L/mol-sec Kb Half-Life at pH 8: 8442.323 years Kb Half-Life at pH 7: 8.442E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.857 (BCF = 72.02) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 3.11E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.013E+009 hours (1.672E+008 days) Half-Life from Model Lake : 4.378E+010 hours (1.824E+009 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 0.000125 0.417 1000 Water 9.64 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.527 1.3e+004 0 Persistence Time: 2.77e+003 hr
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