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4-[5-(Hydroxymethyl)-2-furyl]-3-methylbenzoate
[O-]C(=O)c1ccc(c(c1)C)c2oc(cc2)CO
InChI=1S/C13H12O4/c1-8-6-9(13(15)16)2-4-11(8)12-5-3-10(7-14)17-12/h2-6,14H,7H2,1H3,(H,15,16)/p-1
DPPJBSCBFUJDEM-UHFFFAOYSA-M
CSID:5325904, http://www.chemspider.com/Chemical-Structure.5325904.html (accessed 21:22, Jun 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.67 (Adapted Stein & Brown method) Melting Pt (deg C): 163.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-009 (Modified Grain method) Subcooled liquid VP: 7.33E-008 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): 535.1 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 608.03 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 : 3.70E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.593E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -10.820 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.460 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0272 Biowin2 (Non-Linear Model) : 0.9787 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8589 (weeks ) Biowin4 (Primary Survey Model) : 3.5813 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5862 Biowin6 (MITI Non-Linear Model): 0.5134 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3782 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): 9.77E-006 Pa (7.33E-008 mm Hg) Log Koa (Koawin est ): 13.460 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.307 Octanol/air (Koa) model: 7.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.917 Mackay model : 0.961 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.3211 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.406 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 46.45 Log Koc: 1.667 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: 2.64 (estimated) Volatilization from Water: Henry LC: 3.7E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.411E+009 hours (1.005E+008 days) Half-Life from Model Lake : 2.631E+010 hours (1.096E+009 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 9.87e-005 2.81 1000 Water 18 360 1000 Soil 81.8 720 1000 Sediment 0.158 3.24e+003 0 Persistence Time: 761 hr
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