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- Double-bond stereo
4-Methoxyphenyl (2E)-3-[3-methoxy-4-(pentyloxy)phenyl]acrylate
CCCCCOc1ccc(cc1OC)/C=C/C(=O)Oc2ccc(cc2)OC
InChI=1S/C22H26O5/c1-4-5-6-15-26-20-13-7-17(16-21(20)25-3)8-14-22(23)27-19-11-9-18(24-2)10-12-19/h7-14,16H,4-6,15H2,1-3H3/b14-8+
FSGIERMUYHKCIC-RIYZIHGNSA-N
CSID:1269060, http://www.chemspider.com/Chemical-Structure.1269060.html (accessed 07:26, May 8, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.58 (Adapted Stein & Brown method) Melting Pt (deg C): 172.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-008 (Modified Grain method) Subcooled liquid VP: 4.24E-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): 0.1487 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012465 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.84E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.163E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -7.395 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2495 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6447 (weeks-months) Biowin4 (Primary Survey Model) : 4.0427 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8083 Biowin6 (MITI Non-Linear Model): 0.7150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2744 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): 5.65E-005 Pa (4.24E-007 mm Hg) Log Koa (Koawin est ): 12.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0531 Octanol/air (Koa) model: 1.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.657 Mackay model : 0.809 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.4400 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 71.1000 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.875 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.805 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): 0.733 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.055E+005 Log Koc: 5.023 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.260E-001 L/mol-sec Kb Half-Life at pH 8: 63.662 days Kb Half-Life at pH 7: 1.743 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.353 (BCF = 2256) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 9.84E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.145E+006 hours (4.772E+004 days) Half-Life from Model Lake : 1.249E+007 hours (5.206E+005 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 0.0153 3.28 1000 Water 7.2 900 1000 Soil 64.2 1.8e+003 1000 Sediment 28.6 8.1e+003 0 Persistence Time: 2.28e+003 hr
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