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1-(3-Chlorophenyl)-2-[(2-methyl-2-propanyl)amino]-1-butanone
CCC(C(=O)c1cccc(c1)Cl)NC(C)(C)C
InChI=1S/C14H20ClNO/c1-5-12(16-14(2,3)4)13(17)10-7-6-8-11(15)9-10/h6-9,12,16H,5H2,1-4H3
PGTPXIBBHIHMQS-UHFFFAOYSA-N
CSID:2293246, http://www.chemspider.com/Chemical-Structure.2293246.html (accessed 09:17, Apr 28, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.23 (Adapted Stein & Brown method) Melting Pt (deg C): 94.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000128 (Modified Grain method) Subcooled liquid VP: 0.000595 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): 44.66 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 892.48 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.570E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -5.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.608 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4210 Biowin2 (Non-Linear Model) : 0.0247 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2216 (months ) Biowin4 (Primary Survey Model) : 3.1839 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2152 Biowin6 (MITI Non-Linear Model): 0.0398 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9549 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): 0.0793 Pa (0.000595 mm Hg) Log Koa (Koawin est ): 9.608 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.78E-005 Octanol/air (Koa) model: 0.000995 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00136 Mackay model : 0.00302 Octanol/air (Koa) model: 0.0738 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.5336 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.518 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00219 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1957 Log Koc: 3.292 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 = 1.806 (BCF = 63.98) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 1.35E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6910 hours (287.9 days) Half-Life from Model Lake : 7.552E+004 hours (3147 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 0.0701 3.04 1000 Water 11.9 1.44e+003 1000 Soil 79.7 2.88e+003 1000 Sediment 8.3 1.3e+004 0 Persistence Time: 1.85e+003 hr
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