Try beta.chemspider
Methyl 5-(hydroxymethyl)-2-furoate
COC(=O)C1=CC=C(O1)CO
InChI=1S/C7H8O4/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3,8H,4H2,1H3
GCVVHNKBMLQFCY-UHFFFAOYSA-N
CSID:10686309, http://www.chemspider.com/Chemical-Structure.10686309.html (accessed 00:09, Jul 6, 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) = 0.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 252.28 (Adapted Stein & Brown method) Melting Pt (deg C): 50.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00161 (Modified Grain method) Subcooled liquid VP: 0.00275 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): 2.162e+005 log Kow used: 0.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6338e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.530E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.03 (KowWin est) Log Kaw used: -7.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.272 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0061 Biowin2 (Non-Linear Model) : 0.9975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1543 (weeks ) Biowin4 (Primary Survey Model) : 3.9809 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7137 Biowin6 (MITI Non-Linear Model): 0.8325 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8629 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): 0.367 Pa (0.00275 mm Hg) Log Koa (Koawin est ): 7.272 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.18E-006 Octanol/air (Koa) model: 4.59E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000295 Mackay model : 0.000654 Octanol/air (Koa) model: 0.000367 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.9588 E-12 cm3/molecule-sec Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.569 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000475 (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]: Total Kb for pH > 8 at 25 deg C : 1.048E-001 L/mol-sec Kb Half-Life at pH 8: 76.574 days Kb Half-Life at pH 7: 2.096 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.03 (estimated) Volatilization from Water: Henry LC: 1.4E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.226E+005 hours (2.177E+004 days) Half-Life from Model Lake : 5.701E+006 hours (2.375E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0317 7.14 1000 Water 38.7 360 1000 Soil 61.2 720 1000 Sediment 0.0716 3.24e+003 0 Persistence Time: 570 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight