2-Methyl-3,4-furandicarboxylic acid
Cc1c(c(co1)C(=O)O)C(=O)O
InChI=1S/C7H6O5/c1-3-5(7(10)11)4(2-12-3)6(8)9/h2H,1H3,(H,8,9)(H,10,11)
DMVWTHJBGHANLQ-UHFFFAOYSA-N
CSID:3924989, http://www.chemspider.com/Chemical-Structure.3924989.html (accessed 06:41, Jun 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.74 (Adapted Stein & Brown method) Melting Pt (deg C): 128.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-005 (Modified Grain method) Subcooled liquid VP: 0.000196 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): 2289 log Kow used: 1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4823.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.760E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.67 (KowWin est) Log Kaw used: -10.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0749 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9241 (weeks ) Biowin4 (Primary Survey Model) : 3.5493 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0096 Biowin6 (MITI Non-Linear Model): 0.9494 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9000 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): 0.0261 Pa (0.000196 mm Hg) Log Koa (Koawin est ): 11.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000115 Octanol/air (Koa) model: 0.117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00413 Mackay model : 0.0091 Octanol/air (Koa) model: 0.903 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.1910 E-12 cm3/molecule-sec Half-Life = 1.728 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.732 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00661 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 65.49 Log Koc: 1.816 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: 1.67 (estimated) Volatilization from Water: Henry LC: 2.4E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.182E+008 hours (1.326E+007 days) Half-Life from Model Lake : 3.471E+009 hours (1.446E+008 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 4.9e-005 41.5 1000 Water 26.9 360 1000 Soil 73 720 1000 Sediment 0.0708 3.24e+003 0 Persistence Time: 671 hr
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