- Double-bond stereo
(2Z)-2-Hydroxy-3-(4-hydroxyphenyl)acrylic acid
c1cc(ccc1/C=C(/C(=O)O)\O)O
InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,10-11H,(H,12,13)/b8-5-
GQYBCIHRWMPOOF-YVMONPNESA-N
CSID:552441, http://www.chemspider.com/Chemical-Structure.552441.html (accessed 16:15, Dec 5, 2023)
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) = 1.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.37 (Adapted Stein & Brown method) Melting Pt (deg C): 137.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.39E-008 (Modified Grain method) Subcooled liquid VP: 7.41E-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): 7.032e+004 log Kow used: 1.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29836 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.817E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.02 (KowWin est) Log Kaw used: -10.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0090 Biowin2 (Non-Linear Model) : 0.9577 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3820 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1425 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6217 Biowin6 (MITI Non-Linear Model): 0.6132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7811 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): 9.88E-005 Pa (7.41E-007 mm Hg) Log Koa (Koawin est ): 11.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0304 Octanol/air (Koa) model: 0.0377 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.523 Mackay model : 0.708 Octanol/air (Koa) model: 0.751 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.5479 E-12 cm3/molecule-sec Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.052 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.616 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 1.02 (estimated) Volatilization from Water: Henry LC: 1.67E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.706E+008 hours (1.961E+007 days) Half-Life from Model Lake : 5.134E+009 hours (2.139E+008 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.000129 3.12 1000 Water 31 208 1000 Soil 69 416 1000 Sediment 0.0586 1.87e+003 0 Persistence Time: 402 hr
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