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1-(3,3-Dimethylcyclohexyl)-4-penten-1-one
CC1(CCCC(C1)C(=O)CCC=C)C
InChI=1S/C13H22O/c1-4-5-8-12(14)11-7-6-9-13(2,3)10-11/h4,11H,1,5-10H2,2-3H3
OHYNEUHOSWPWLZ-UHFFFAOYSA-N
CSID:4955801, http://www.chemspider.com/Chemical-Structure.4955801.html (accessed 14:46, Apr 25, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 252.12 (Adapted Stein & Brown method) Melting Pt (deg C): 35.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.031 (Modified Grain method) Subcooled liquid VP: 0.0389 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): 11.13 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.283 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-004 atm-m3/mole Group Method: 8.48E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.121E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -1.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4779 Biowin2 (Non-Linear Model) : 0.1271 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5351 (weeks-months) Biowin4 (Primary Survey Model) : 3.3917 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5290 Biowin6 (MITI Non-Linear Model): 0.4871 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6584 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): 5.19 Pa (0.0389 mm Hg) Log Koa (Koawin est ): 6.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.78E-007 Octanol/air (Koa) model: 3.77E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.09E-005 Mackay model : 4.63E-005 Octanol/air (Koa) model: 3.01E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.1269 E-12 cm3/molecule-sec Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.844 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 3.36E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 721.7 Log Koc: 2.858 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 = 2.567 (BCF = 368.8) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 8.48E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 11.05 hours Half-Life from Model Lake : 237.4 hours (9.892 days) Removal In Wastewater Treatment: Total removal: 43.86 percent Total biodegradation: 0.40 percent Total sludge adsorption: 41.06 percent Total to Air: 2.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.247 4.56 1000 Water 13 900 1000 Soil 81.4 1.8e+003 1000 Sediment 5.37 8.1e+003 0 Persistence Time: 1.05e+003 hr
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