Try beta.chemspider
- Double-bond stereo
Diethyl 5-[({[(2E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]oxy}acetyl)amino]isophthalate
CCOC(=O)c1cc(cc(c1)NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)C(=O)OCC
InChI=1S/C24H23NO9/c1-3-30-23(28)16-10-17(24(29)31-4-2)12-18(11-16)25-21(26)13-32-22(27)8-6-15-5-7-19-20(9-15)34-14-33-19/h5-12H,3-4,13-14H2,1-2H3,(H,25,26)/b8-6+
RGNIGZHUEDXVCW-SOFGYWHQSA-N
CSID:4763057, http://www.chemspider.com/Chemical-Structure.4763057.html (accessed 08:38, May 16, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.25 (Adapted Stein & Brown method) Melting Pt (deg C): 262.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-013 (Modified Grain method) Subcooled liquid VP: 5.06E-011 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): 0.2717 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0276 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.910E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -17.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.298 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5206 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4119 (weeks-months) Biowin4 (Primary Survey Model) : 4.2170 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0943 Biowin6 (MITI Non-Linear Model): 0.8989 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2190 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): 6.75E-009 Pa (5.06E-011 mm Hg) Log Koa (Koawin est ): 21.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 445 Octanol/air (Koa) model: 4.88E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.4942 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 47.1542 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.885 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.722 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7002 Log Koc: 3.845 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.558E-001 L/mol-sec Kb Half-Life at pH 8: 10.614 days Kb Half-Life at pH 7: 106.137 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.560 (BCF = 363.2) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 2.09E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.07E+015 hours (2.529E+014 days) Half-Life from Model Lake : 6.621E+016 hours (2.759E+015 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 4.7e-008 4.73 1000 Water 10.6 900 1000 Soil 85.1 1.8e+003 1000 Sediment 4.27 8.1e+003 0 Persistence Time: 1.92e+003 hr
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