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Di-2-furylmethanone
O=C(c1occc1)c2occc2
InChI=1S/C9H6O3/c10-9(7-3-1-5-11-7)8-4-2-6-12-8/h1-6H
HMKCSFHWMJHMTG-UHFFFAOYSA-N
CSID:9205311, http://www.chemspider.com/Chemical-Structure.9205311.html (accessed 20:21, Apr 26, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 242.93 (Adapted Stein & Brown method) Melting Pt (deg C): 45.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.025 (Modified Grain method) Subcooled liquid VP: 0.0382 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): 4340 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14556 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.229E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -4.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.493 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6772 Biowin2 (Non-Linear Model) : 0.5630 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8184 (weeks ) Biowin4 (Primary Survey Model) : 3.5916 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3968 Biowin6 (MITI Non-Linear Model): 0.3541 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1284 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): 5.09 Pa (0.0382 mm Hg) Log Koa (Koawin est ): 5.493 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.89E-007 Octanol/air (Koa) model: 7.64E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.13E-005 Mackay model : 4.71E-005 Octanol/air (Koa) model: 6.11E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.8389 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.738 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 3.42E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 316.7 Log Koc: 2.501 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 = -0.469 (BCF = 0.3397) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 1.93E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 387.6 hours (16.15 days) Half-Life from Model Lake : 4335 hours (180.6 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 percent Total to Air: 0.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.46 3.48 1000 Water 40 360 1000 Soil 59.4 720 1000 Sediment 0.0903 3.24e+003 0 Persistence Time: 370 hr
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