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- Double-bond stereo
4'-Methyl-4-biphenylyl (2E)-3-[3-methoxy-4-(pentyloxy)phenyl]acrylate
CCCCCOc1ccc(cc1OC)/C=C/C(=O)Oc2ccc(cc2)c3ccc(cc3)C
InChI=1S/C28H30O4/c1-4-5-6-19-31-26-17-9-22(20-27(26)30-3)10-18-28(29)32-25-15-13-24(14-16-25)23-11-7-21(2)8-12-23/h7-18,20H,4-6,19H2,1-3H3/b18-10+
YQQGDFTYJQIVCI-VCHYOVAHSA-N
CSID:1273858, http://www.chemspider.com/Chemical-Structure.1273858.html (accessed 05:07, Apr 25, 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) = 7.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.76 (Adapted Stein & Brown method) Melting Pt (deg C): 229.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-011 (Modified Grain method) Subcooled liquid VP: 2.83E-009 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): 0.000786 log Kow used: 7.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4646e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.297E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.49 (KowWin est) Log Kaw used: -7.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1437 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4952 (weeks-months) Biowin4 (Primary Survey Model) : 3.8103 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5082 Biowin6 (MITI Non-Linear Model): 0.2027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5775 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): 3.77E-007 Pa (2.83E-009 mm Hg) Log Koa (Koawin est ): 14.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.95 Octanol/air (Koa) model: 132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.5919 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 61.2519 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.191 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.095 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.063E+006 Log Koc: 6.315 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.190E-001 L/mol-sec Kb Half-Life at pH 8: 67.435 days Kb Half-Life at pH 7: 1.846 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.133 (BCF = 1.357e+004) log Kow used: 7.49 (estimated) Volatilization from Water: Henry LC: 1.41E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.616E+005 hours (3.59E+004 days) Half-Life from Model Lake : 9.399E+006 hours (3.916E+005 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.0455 3.75 1000 Water 1.92 900 1000 Soil 30.5 1.8e+003 1000 Sediment 67.5 8.1e+003 0 Persistence Time: 3.21e+003 hr
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