Try beta.chemspider
3-(1,3-Benzodioxol-5-yl)acrylic acid
c1cc2c(cc1C=CC(=O)O)OCO2
InChI=1S/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12)
QFQYZMGOKIROEC-UHFFFAOYSA-N
CSID:16028, http://www.chemspider.com/Chemical-Structure.16028.html (accessed 19:35, Jul 27, 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) = 2.13 Log Kow (Exper. database match) = 2.59 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.03 (Adapted Stein & Brown method) Melting Pt (deg C): 117.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.87E-007 (Modified Grain method) MP (exp database): 243 dec deg C Subcooled liquid VP: 0.000204 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): 730.8 log Kow used: 2.59 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 27 mg/L (25 deg C) Exper. Ref: STEPHEN,H & STEPHEN,T (1963) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91.29 mg/L Wat Sol (Exper. database match) = 27.00 Exper. Ref: STEPHEN,H & STEPHEN,T (1963) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-011 atm-m3/mole Group Method: 2.68E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.069E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (exp database) Log Kaw used: -9.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.802 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9926 Biowin2 (Non-Linear Model) : 0.9956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0229 (weeks ) Biowin4 (Primary Survey Model) : 4.1103 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7688 Biowin6 (MITI Non-Linear Model): 0.8041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8255 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): 0.0272 Pa (0.000204 mm Hg) Log Koa (Koawin est ): 11.802 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00011 Octanol/air (Koa) model: 0.156 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00397 Mackay model : 0.00875 Octanol/air (Koa) model: 0.926 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.9358 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 42.5958 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.214 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.013 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): 0.00636 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.04 Log Koc: 1.177 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: 2.59 (expkow database) Volatilization from Water: Henry LC: 2.68E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.029E+004 hours (1262 days) Half-Life from Model Lake : 3.305E+005 hours (1.377E+004 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 0.256 5.16 1000 Water 22.5 360 1000 Soil 77 720 1000 Sediment 0.182 3.24e+003 0 Persistence Time: 565 hr
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