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4'-Propyl-1,1'-bi(cyclohexyl)-4-one
CCCC1CCC(CC1)C2CCC(=O)CC2
InChI=1S/C15H26O/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(16)11-9-14/h12-14H,2-11H2,1H3
AKCZQKBKWXBJOF-UHFFFAOYSA-N
CSID:3557653, http://www.chemspider.com/Chemical-Structure.3557653.html (accessed 15:33, Jun 16, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 313.25 (Adapted Stein & Brown method) Melting Pt (deg C): 66.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00074 (Modified Grain method) Subcooled liquid VP: 0.00183 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): 1.181 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.603 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.89E-004 atm-m3/mole Group Method: 5.73E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.833E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -1.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.138 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6485 Biowin2 (Non-Linear Model) : 0.3539 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6853 (weeks-months) Biowin4 (Primary Survey Model) : 3.5047 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4627 Biowin6 (MITI Non-Linear Model): 0.3366 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4252 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): 0.244 Pa (0.00183 mm Hg) Log Koa (Koawin est ): 7.138 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23E-005 Octanol/air (Koa) model: 3.37E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000444 Mackay model : 0.000983 Octanol/air (Koa) model: 0.00027 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.8956 E-12 cm3/molecule-sec Half-Life = 0.358 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.293 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000713 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3303 Log Koc: 3.519 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 = 3.314 (BCF = 2060) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 5.73E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 16.76 hours Half-Life from Model Lake : 307.9 hours (12.83 days) Removal In Wastewater Treatment: Total removal: 83.45 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.39 percent Total to Air: 0.35 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.291 8.59 1000 Water 8.88 900 1000 Soil 59.1 1.8e+003 1000 Sediment 31.8 8.1e+003 0 Persistence Time: 1.47e+003 hr
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