- Double-bond stereo
Dimethyl (2E)-2-(1,3-benzodioxol-5-ylmethylene)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]succinate
COC1=CC(=CC2=C1OCO2)CC(/C(=C\C3=CC4=C(C=C3)OCO4)/C(=O)OC)C(=O)OC
InChI=1S/C23H22O9/c1-26-19-9-14(10-20-21(19)32-12-31-20)7-16(23(25)28-3)15(22(24)27-2)6-13-4-5-17-18(8-13)30-11-29-17/h4-6,8-10,16H,7,11-12H2,1-3H3/b15-6+
QOUBFZQTKRLGGJ-GIDUJCDVSA-N
CSID:8541504, http://www.chemspider.com/Chemical-Structure.8541504.html (accessed 10:47, Apr 20, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.52 (Adapted Stein & Brown method) Melting Pt (deg C): 201.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-010 (Modified Grain method) Subcooled liquid VP: 2.11E-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): 2.118 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8161 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.68E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.888E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -11.823 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.213 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6410 Biowin2 (Non-Linear Model) : 0.9953 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2353 (months ) Biowin4 (Primary Survey Model) : 3.8107 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6475 Biowin6 (MITI Non-Linear Model): 0.2811 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0520 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): 2.81E-006 Pa (2.11E-008 mm Hg) Log Koa (Koawin est ): 15.213 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07 Octanol/air (Koa) model: 401 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 438.4761 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.563 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.815000 E-17 cm3/molecule-sec Half-Life = 0.117 Days (at 7E11 mol/cm3) Half-Life = 2.802 Hrs Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 170.9 Log Koc: 2.233 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.835E-002 L/mol-sec Kb Half-Life at pH 8: 165.915 days Kb Half-Life at pH 7: 4.543 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.910 (BCF = 81.35) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 3.68E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.346E+010 hours (1.394E+009 days) Half-Life from Model Lake : 3.651E+011 hours (1.521E+010 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 1.02e-005 0.484 1000 Water 9.42 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.615 1.3e+004 0 Persistence Time: 2.8e+003 hr
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