Try beta.chemspider
2-[4-(Hydroxymethyl)phenyl]propanoic acid
O=C(O)C(c1ccc(cc1)CO)C
InChI=1S/C10H12O3/c1-7(10(12)13)9-4-2-8(6-11)3-5-9/h2-5,7,11H,6H2,1H3,(H,12,13)
XXDWVGMLZQDDAD-UHFFFAOYSA-N
CSID:8373448, http://www.chemspider.com/Chemical-Structure.8373448.html (accessed 05:32, Jun 10, 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) = 0.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.06 (Adapted Stein & Brown method) Melting Pt (deg C): 107.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-006 (Modified Grain method) Subcooled liquid VP: 1E-005 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): 7.111e+004 log Kow used: 0.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72140 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.202E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.93 (KowWin est) Log Kaw used: -10.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9478 Biowin2 (Non-Linear Model) : 0.9420 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2507 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0342 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4862 Biowin6 (MITI Non-Linear Model): 0.5250 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6056 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): 0.00133 Pa (1E-005 mm Hg) Log Koa (Koawin est ): 10.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00225 Octanol/air (Koa) model: 0.0216 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0752 Mackay model : 0.153 Octanol/air (Koa) model: 0.633 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.3817 E-12 cm3/molecule-sec Half-Life = 0.940 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.277 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.114 (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: 0.93 (estimated) Volatilization from Water: Henry LC: 2.37E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.316E+008 hours (1.382E+007 days) Half-Life from Model Lake : 3.618E+009 hours (1.507E+008 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 8.81e-005 22.6 1000 Water 31.5 208 1000 Soil 68.4 416 1000 Sediment 0.0587 1.87e+003 0 Persistence Time: 399 hr
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