Try beta.chemspider
2-Hydroxy-4-(4-hydroxyphenyl)butanoic acid
c1cc(ccc1CCC(C(=O)O)O)O
InChI=1S/C10H12O4/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,9,11-12H,3,6H2,(H,13,14)
NDXWYVRAUFPPEJ-UHFFFAOYSA-N
CSID:15875104, http://www.chemspider.com/Chemical-Structure.15875104.html (accessed 02:35, Jun 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) = 0.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.29 (Adapted Stein & Brown method) Melting Pt (deg C): 137.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.41E-008 (Modified Grain method) Subcooled liquid VP: 1.27E-006 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): 2.788e+005 log Kow used: 0.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.713E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.82 (KowWin est) Log Kaw used: -10.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.108 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0560 Biowin2 (Non-Linear Model) : 0.9698 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2717 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0508 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5109 Biowin6 (MITI Non-Linear Model): 0.5435 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5930 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): 0.000169 Pa (1.27E-006 mm Hg) Log Koa (Koawin est ): 11.108 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0177 Octanol/air (Koa) model: 0.0315 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.39 Mackay model : 0.586 Octanol/air (Koa) model: 0.716 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.2288 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.555 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.488 (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: 0.82 (estimated) Volatilization from Water: Henry LC: 1.26E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.509E+008 hours (2.712E+007 days) Half-Life from Model Lake : 7.1E+009 hours (2.958E+008 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 7.54e-005 5.11 1000 Water 32.1 208 1000 Soil 67.9 416 1000 Sediment 0.0588 1.87e+003 0 Persistence Time: 397 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight