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- Double-bond stereo
(2E)-3-(3-Methoxyphenyl)acrylic acid
COc1cccc(c1)/C=C/C(=O)O
InChI=1S/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+
LZPNXAULYJPXEH-AATRIKPKSA-N
CSID:553269, http://www.chemspider.com/Chemical-Structure.553269.html (accessed 19:01, Apr 24, 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) = 2.15 Log Kow (Exper. database match) = 2.37 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 317.12 (Adapted Stein & Brown method) Melting Pt (deg C): 96.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000159 (Modified Grain method) Subcooled liquid VP: 0.000783 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): 1320 log Kow used: 2.37 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 488.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.65E-010 atm-m3/mole Group Method: 1.65E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.824E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (exp database) Log Kaw used: -7.505 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.875 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8673 Biowin2 (Non-Linear Model) : 0.9667 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1119 (weeks ) Biowin4 (Primary Survey Model) : 4.0533 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6041 Biowin6 (MITI Non-Linear Model): 0.5977 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5925 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.104 Pa (0.000783 mm Hg) Log Koa (Koawin est ): 9.875 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.87E-005 Octanol/air (Koa) model: 0.00184 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00104 Mackay model : 0.00229 Octanol/air (Koa) model: 0.128 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.3068 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 43.9668 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.107 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.919 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): 0.00167 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.37 Log Koc: 1.536 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.37 (expkow database) Volatilization from Water: Henry LC: 1.65E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.737E+005 hours (1.974E+004 days) Half-Life from Model Lake : 5.167E+006 hours (2.153E+005 days) Removal In Wastewater Treatment: Total removal: 2.78 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.68 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 0.0285 5.02 1000 Water 20 360 1000 Soil 79.9 720 1000 Sediment 0.114 3.24e+003 0 Persistence Time: 717 hr
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