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3-Heptyl-2,6-diphenyl-4-piperidinone
CCCCCCCC1C(NC(CC1=O)c2ccccc2)c3ccccc3
InChI=1S/C24H31NO/c1-2-3-4-5-12-17-21-23(26)18-22(19-13-8-6-9-14-19)25-24(21)20-15-10-7-11-16-20/h6-11,13-16,21-22,24-25H,2-5,12,17-18H2,1H3
XGOHLQCHAGLKHP-UHFFFAOYSA-N
CSID:497090, http://www.chemspider.com/Chemical-Structure.497090.html (accessed 08:04, 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) = 5.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.38 (Adapted Stein & Brown method) Melting Pt (deg C): 191.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-009 (Modified Grain method) Subcooled liquid VP: 1.44E-007 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): 0.7485 log Kow used: 5.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1221 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.579E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.77 (KowWin est) Log Kaw used: -7.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1064 Biowin2 (Non-Linear Model) : 0.9844 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7711 (weeks ) Biowin4 (Primary Survey Model) : 3.6434 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2151 Biowin6 (MITI Non-Linear Model): 0.0700 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1522 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): 1.92E-005 Pa (1.44E-007 mm Hg) Log Koa (Koawin est ): 13.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.156 Octanol/air (Koa) model: 11.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.849 Mackay model : 0.926 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 227.4911 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.564 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.492E+005 Log Koc: 5.929 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 = 3.744 (BCF = 5546) log Kow used: 5.77 (estimated) Volatilization from Water: Henry LC: 3.1E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.531E+006 hours (1.471E+005 days) Half-Life from Model Lake : 3.852E+007 hours (1.605E+006 days) Removal In Wastewater Treatment: Total removal: 90.87 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.11 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 0.0205 1.13 1000 Water 8.1 360 1000 Soil 50.3 720 1000 Sediment 41.6 3.24e+003 0 Persistence Time: 1.06e+003 hr
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