Try beta.chemspider
1-(4,7,7-Trimethylbicyclo[4.1.0]hept-4-en-3-yl)ethanone
CC1=CC2C(C2(C)C)CC1C(=O)C
InChI=1S/C12H18O/c1-7-5-10-11(12(10,3)4)6-9(7)8(2)13/h5,9-11H,6H2,1-4H3
DXLORVVCLBWYCC-UHFFFAOYSA-N
CSID:40119, http://www.chemspider.com/Chemical-Structure.40119.html (accessed 04:35, Apr 23, 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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 230.92 (Adapted Stein & Brown method) Melting Pt (deg C): 35.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0886 (Modified Grain method) Subcooled liquid VP: 0.109 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): 61.11 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 111.93 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 : 1.28E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.401E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -2.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.751 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4856 Biowin2 (Non-Linear Model) : 0.1546 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5706 (weeks-months) Biowin4 (Primary Survey Model) : 3.4149 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4320 Biowin6 (MITI Non-Linear Model): 0.1925 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2835 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): 14.5 Pa (0.109 mm Hg) Log Koa (Koawin est ): 5.751 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06E-007 Octanol/air (Koa) model: 1.38E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.46E-006 Mackay model : 1.65E-005 Octanol/air (Koa) model: 1.11E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.8735 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.367 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.2E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 343.1 Log Koc: 2.535 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 = 1.972 (BCF = 93.68) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 0.000128 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.47 hours Half-Life from Model Lake : 193.4 hours (8.06 days) Removal In Wastewater Treatment: Total removal: 17.38 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.84 percent Total to Air: 5.37 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0361 0.518 1000 Water 13.7 900 1000 Soil 85.4 1.8e+003 1000 Sediment 0.923 8.1e+003 0 Persistence Time: 945 hr
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