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1-(5-Methyl-2-furyl)-1-propanone
CCC(=O)c1ccc(o1)C
InChI=1S/C8H10O2/c1-3-7(9)8-5-4-6(2)10-8/h4-5H,3H2,1-2H3
BXLPZYAVKVFXEO-UHFFFAOYSA-N
CSID:74682, http://www.chemspider.com/Chemical-Structure.74682.html (accessed 23:45, May 9, 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) = 1.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 195.14 (Adapted Stein & Brown method) Melting Pt (deg C): 12.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.459 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2314 log Kow used: 1.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6692.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.606E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.83 (KowWin est) Log Kaw used: -3.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.063 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7433 Biowin2 (Non-Linear Model) : 0.7633 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7965 (weeks ) Biowin4 (Primary Survey Model) : 3.5576 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5266 Biowin6 (MITI Non-Linear Model): 0.5907 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1720 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): 55.9 Pa (0.419 mm Hg) Log Koa (Koawin est ): 5.063 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.37E-008 Octanol/air (Koa) model: 2.84E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.94E-006 Mackay model : 4.3E-006 Octanol/air (Koa) model: 2.27E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.7487 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.313 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 3.12E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 78.39 Log Koc: 1.894 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 = -0.128 (BCF = 0.745) log Kow used: 1.83 (estimated) Volatilization from Water: Henry LC: 1.43E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 49.33 hours (2.055 days) Half-Life from Model Lake : 636.7 hours (26.53 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 percent Total to Air: 0.79 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.361 2.63 1000 Water 34.1 360 1000 Soil 65.5 720 1000 Sediment 0.102 3.24e+003 0 Persistence Time: 382 hr
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