Try beta.chemspider
6-(Dimethylamino)-4,4-diphenyl-3-hexanone
CCC(=O)C(CCN(C)C)(c1ccccc1)c2ccccc2
InChI=1S/C20H25NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3
WCJFBSYALHQBSK-UHFFFAOYSA-N
CSID:9687, http://www.chemspider.com/Chemical-Structure.9687.html (accessed 04:28, Apr 26, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.83 (Adapted Stein & Brown method) Melting Pt (deg C): 134.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-005 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 165.5 @ 3 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 83.59 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.122 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.75E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.510E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -7.814 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.564 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4807 Biowin2 (Non-Linear Model) : 0.1205 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1009 (months ) Biowin4 (Primary Survey Model) : 2.9676 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1654 Biowin6 (MITI Non-Linear Model): 0.0447 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6436 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): 0.00244 Pa (1.83E-005 mm Hg) Log Koa (Koawin est ): 11.564 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00123 Octanol/air (Koa) model: 0.0899 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0425 Mackay model : 0.0896 Octanol/air (Koa) model: 0.878 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.5164 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.373 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.066 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.402E+004 Log Koc: 4.644 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 = 2.187 (BCF = 153.7) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 3.75E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.684E+006 hours (1.118E+005 days) Half-Life from Model Lake : 2.928E+007 hours (1.22E+006 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 0.00174 2.75 1000 Water 8.93 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.44 1.3e+004 0 Persistence Time: 2.83e+003 hr
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