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2-Butyryl-5,5-dimethyl-3-(propylamino)-2-cyclohexen-1-one
CCCC(=O)C1=C(CC(CC1=O)(C)C)NCCC
InChI=1S/C15H25NO2/c1-5-7-12(17)14-11(16-8-6-2)9-15(3,4)10-13(14)18/h16H,5-10H2,1-4H3
NTSJDSGFOAPPHP-UHFFFAOYSA-N
CSID:2112197, http://www.chemspider.com/Chemical-Structure.2112197.html (accessed 14:42, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.06 (Adapted Stein & Brown method) Melting Pt (deg C): 122.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-005 (Modified Grain method) Subcooled liquid VP: 0.000118 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): 1295 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 402.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.244E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -8.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.620 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6114 Biowin2 (Non-Linear Model) : 0.1110 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4110 (weeks-months) Biowin4 (Primary Survey Model) : 3.3305 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5395 Biowin6 (MITI Non-Linear Model): 0.3360 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5590 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): 0.0157 Pa (0.000118 mm Hg) Log Koa (Koawin est ): 11.620 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000191 Octanol/air (Koa) model: 0.102 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00684 Mackay model : 0.015 Octanol/air (Koa) model: 0.891 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.4766 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.947 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.0109 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 224.3 Log Koc: 2.351 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 = 1.339 (BCF = 21.85) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 2.62E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.543E+007 hours (1.476E+006 days) Half-Life from Model Lake : 3.865E+008 hours (1.61E+007 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000212 1.76 1000 Water 14.8 900 1000 Soil 85.1 1.8e+003 1000 Sediment 0.161 8.1e+003 0 Persistence Time: 1.69e+003 hr
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