Try beta.chemspider
- Double-bond stereo
Dimethyl 5-{[(2E)-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-2-propenoyl]oxy}isophthalate
COc1cc(cc2c1OCCO2)/C=C/C(=O)Oc3cc(cc(c3)C(=O)OC)C(=O)OC
InChI=1S/C22H20O9/c1-26-17-8-13(9-18-20(17)30-7-6-29-18)4-5-19(23)31-16-11-14(21(24)27-2)10-15(12-16)22(25)28-3/h4-5,8-12H,6-7H2,1-3H3/b5-4+
QUIVBRBYMPZIHF-SNAWJCMRSA-N
CSID:10921560, http://www.chemspider.com/Chemical-Structure.10921560.html (accessed 21:53, Apr 26, 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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.18 (Adapted Stein & Brown method) Melting Pt (deg C): 189.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-009 (Modified Grain method) Subcooled liquid VP: 6.49E-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): 43.56 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 180.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.56E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.595E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -12.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.679 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9821 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5460 (weeks-months) Biowin4 (Primary Survey Model) : 4.0596 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9519 Biowin6 (MITI Non-Linear Model): 0.7676 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3475 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): 8.65E-006 Pa (6.49E-008 mm Hg) Log Koa (Koawin est ): 14.679 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.347 Octanol/air (Koa) model: 117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.1188 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 37.7788 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.655 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.397 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2084 Log Koc: 3.319 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.586E+000 L/mol-sec Kb Half-Life at pH 8: 5.059 days Kb Half-Life at pH 7: 50.588 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.800 (BCF = 6.31) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 4.56E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.661E+011 hours (1.109E+010 days) Half-Life from Model Lake : 2.903E+012 hours (1.209E+011 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 8.17e-007 5.71 1000 Water 24 900 1000 Soil 76 1.8e+003 1000 Sediment 0.0873 8.1e+003 0 Persistence Time: 1.4e+003 hr
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