5,6-Dihydro-4H-cyclopenta[b]furan-4-one
c1coc2c1C(=O)CC2
InChI=1S/C7H6O2/c8-6-1-2-7-5(6)3-4-9-7/h3-4H,1-2H2
ATMXRPRQNCMLSN-UHFFFAOYSA-N
CSID:12956797, http://www.chemspider.com/Chemical-Structure.12956797.html (accessed 15:56, Mar 29, 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) = 1.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 201.68 (Adapted Stein & Brown method) Melting Pt (deg C): 29.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.279 (Modified Grain method) Subcooled liquid VP: 0.304 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): 5387 log Kow used: 1.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19492 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.76E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.322E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.48 (KowWin est) Log Kaw used: -3.711 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7509 Biowin2 (Non-Linear Model) : 0.8020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8320 (weeks ) Biowin4 (Primary Survey Model) : 3.5808 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4470 Biowin6 (MITI Non-Linear Model): 0.5463 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0115 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 40.5 Pa (0.304 mm Hg) Log Koa (Koawin est ): 5.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.4E-008 Octanol/air (Koa) model: 3.81E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.67E-006 Mackay model : 5.92E-006 Octanol/air (Koa) model: 3.05E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.8622 E-12 cm3/molecule-sec Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.682 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 4.3E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 50.48 Log Koc: 1.703 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 = -0.402 (BCF = 0.3965) log Kow used: 1.48 (estimated) Volatilization from Water: Henry LC: 4.76E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 137.1 hours (5.711 days) Half-Life from Model Lake : 1588 hours (66.16 days) Removal In Wastewater Treatment: Total removal: 2.23 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 percent Total to Air: 0.27 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.704 5.36 1000 Water 38.9 360 1000 Soil 60.3 720 1000 Sediment 0.0914 3.24e+003 0 Persistence Time: 371 hr
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