- Double-bond stereo
2-Isopropyl-5-methylphenyl (2E)-3-(3,4,5-trimethoxyphenyl)acrylate
Cc1ccc(c(c1)OC(=O)/C=C/c2cc(c(c(c2)OC)OC)OC)C(C)C
InChI=1S/C22H26O5/c1-14(2)17-9-7-15(3)11-18(17)27-21(23)10-8-16-12-19(24-4)22(26-6)20(13-16)25-5/h7-14H,1-6H3/b10-8+
GTPUEIXKLQUDEJ-CSKARUKUSA-N
CSID:1795683, http://www.chemspider.com/Chemical-Structure.1795683.html (accessed 10:00, Mar 29, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.58 (Adapted Stein & Brown method) Melting Pt (deg C): 170.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-008 (Modified Grain method) Subcooled liquid VP: 6.33E-007 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): 0.2102 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022042 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.80E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.545E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -7.556 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.646 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2504 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1967 (months ) Biowin4 (Primary Survey Model) : 3.6365 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6267 Biowin6 (MITI Non-Linear Model): 0.3941 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0668 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): 8.44E-005 Pa (6.33E-007 mm Hg) Log Koa (Koawin est ): 12.646 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0355 Octanol/air (Koa) model: 1.09 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.562 Mackay model : 0.74 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.8248 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 226.4848 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.573 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.567 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): 0.651 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.602E+004 Log Koc: 4.881 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.030E-001 L/mol-sec Kb Half-Life at pH 8: 77.872 days Kb Half-Life at pH 7: 2.132 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.218 (BCF = 1651) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 6.8E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.657E+006 hours (6.905E+004 days) Half-Life from Model Lake : 1.808E+007 hours (7.533E+005 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 0.00518 1.1 1000 Water 6.37 1.44e+003 1000 Soil 70 2.88e+003 1000 Sediment 23.6 1.3e+004 0 Persistence Time: 3.19e+003 hr
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