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- Double-bond stereo
{2-[4-(Hydroxymethyl)-2-(isobutyryloxy)phenyl]-2-oxiranyl}methyl (2E)-3-phenylacrylate
CC(C)C(=O)Oc1cc(ccc1C2(CO2)COC(=O)/C=C/c3ccccc3)CO
InChI=1S/C23H24O6/c1-16(2)22(26)29-20-12-18(13-24)8-10-19(20)23(15-28-23)14-27-21(25)11-9-17-6-4-3-5-7-17/h3-12,16,24H,13-15H2,1-2H3/b11-9+
AIUGIYMSXFPBFA-PKNBQFBNSA-N
CSID:4944903, http://www.chemspider.com/Chemical-Structure.4944903.html (accessed 04:24, Jul 2, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.48 (Adapted Stein & Brown method) Melting Pt (deg C): 185.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-011 (Modified Grain method) Subcooled liquid VP: 5.55E-010 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): 21.08 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.20E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.895E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -13.596 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.746 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6627 Biowin2 (Non-Linear Model) : 0.9645 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5647 (weeks-months) Biowin4 (Primary Survey Model) : 3.7048 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4921 Biowin6 (MITI Non-Linear Model): 0.2258 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3976 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): 7.4E-008 Pa (5.55E-010 mm Hg) Log Koa (Koawin est ): 16.746 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 40.5 Octanol/air (Koa) model: 1.37E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.5419 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 40.2019 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.419 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.193 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 : 426.2 Log Koc: 2.630 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.899E-001 L/mol-sec Kb Half-Life at pH 8: 16.374 days Kb Half-Life at pH 7: 163.737 days Total Ka (acid-catalyzed) at 25 deg C : 5.816E+000 L/mol-sec Ka Half-Life at pH 7: 13.794 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.079 (BCF = 12) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 6.2E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.88E+012 hours (7.834E+010 days) Half-Life from Model Lake : 2.051E+013 hours (8.546E+011 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 9.38e-006 5.42 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.395 8.1e+003 0 Persistence Time: 1.8e+003 hr
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