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2,3-Dimethyl-5-methylene-2-cyclopenten-1-one
CC1=C(C(=O)C(=C)C1)C
InChI=1S/C8H10O/c1-5-4-6(2)8(9)7(5)3/h2,4H2,1,3H3
YDXIEAHUYZKJOH-UHFFFAOYSA-N
CSID:2303992, http://www.chemspider.com/Chemical-Structure.2303992.html (accessed 08:04, Apr 24, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 189.18 (Adapted Stein & Brown method) Melting Pt (deg C): 13.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.862 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1267 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 795.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.094E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -2.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.158 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6962 Biowin2 (Non-Linear Model) : 0.6944 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9067 (weeks ) Biowin4 (Primary Survey Model) : 3.6493 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4994 Biowin6 (MITI Non-Linear Model): 0.5411 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0180 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): 105 Pa (0.789 mm Hg) Log Koa (Koawin est ): 5.158 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.85E-008 Octanol/air (Koa) model: 3.53E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.03E-006 Mackay model : 2.28E-006 Octanol/air (Koa) model: 2.83E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.3598 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.238 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 49.196873 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 33.544 Min Fraction sorbed to airborne particulates (phi): 1.66E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 37.12 Log Koc: 1.570 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 = 1.005 (BCF = 10.11) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 2.76E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 24.57 hours (1.024 days) Half-Life from Model Lake : 360.8 hours (15.03 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.37 percent Total to Air: 1.48 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0689 0.497 1000 Water 29.2 360 1000 Soil 70.6 720 1000 Sediment 0.133 3.24e+003 0 Persistence Time: 400 hr
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