2,5-Dimethylfuran
Cc1ccc(o1)C
InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3
GSNUFIFRDBKVIE-UHFFFAOYSA-N
CSID:11763, http://www.chemspider.com/Chemical-Structure.11763.html (accessed 08:28, Apr 16, 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) = 2.46 Log Kow (Exper. database match) = 2.24 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 108.49 (Adapted Stein & Brown method) Melting Pt (deg C): -48.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 49.4 (Mean VP of Antoine & Grain methods) MP (exp database): -62.8 deg C BP (exp database): 93.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1466 log Kow used: 2.24 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1602 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.55E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.262E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (exp database) Log Kaw used: -0.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.812 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8111 Biowin2 (Non-Linear Model) : 0.9426 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8370 (weeks ) Biowin4 (Primary Survey Model) : 3.5720 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5255 Biowin6 (MITI Non-Linear Model): 0.6468 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0983 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): 6.31E+003 Pa (47.3 mm Hg) Log Koa (Koawin est ): 2.812 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.76E-010 Octanol/air (Koa) model: 1.59E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.72E-008 Mackay model : 3.81E-008 Octanol/air (Koa) model: 1.27E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.8810 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.988 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 2.76E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 235.3 Log Koc: 2.372 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 = 1.025 (BCF = 10.59) log Kow used: 2.24 (expkow database) Volatilization from Water: Henry LC: 0.00655 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.088 hours Half-Life from Model Lake : 94.08 hours (3.92 days) Removal In Wastewater Treatment: Total removal: 72.30 percent Total biodegradation: 0.04 percent Total sludge adsorption: 1.16 percent Total to Air: 71.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.42 1.94 1000 Water 70.6 360 1000 Soil 26.6 720 1000 Sediment 0.334 3.24e+003 0 Persistence Time: 89.2 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight