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1-[4-(2-Amino-4-chlorophenyl)-1-piperazinyl]-2-methyl-1-propanone
CC(C)C(=O)N1CCN(CC1)C2=C(C=C(C=C2)Cl)N
InChI=1S/C14H20ClN3O/c1-10(2)14(19)18-7-5-17(6-8-18)13-4-3-11(15)9-12(13)16/h3-4,9-10H,5-8,16H2,1-2H3
NPERORVDYLGMMW-UHFFFAOYSA-N
CSID:5665517, http://www.chemspider.com/Chemical-Structure.5665517.html (accessed 04:19, 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.35 (Adapted Stein & Brown method) Melting Pt (deg C): 165.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-007 (Modified Grain method) Subcooled liquid VP: 4.65E-006 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): 397.4 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3673.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.539E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -12.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.031 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2021 Biowin2 (Non-Linear Model) : 0.0116 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9259 (months ) Biowin4 (Primary Survey Model) : 3.0849 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1822 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5781 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): 0.00062 Pa (4.65E-006 mm Hg) Log Koa (Koawin est ): 14.031 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00484 Octanol/air (Koa) model: 26.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.149 Mackay model : 0.279 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.3665 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.745 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.214 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2072 Log Koc: 3.316 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 = 0.738 (BCF = 5.475) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 1.69E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.816E+010 hours (2.423E+009 days) Half-Life from Model Lake : 6.344E+011 hours (2.643E+010 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 1.59e-007 1.49 1000 Water 26.1 1.44e+003 1000 Soil 73.8 2.88e+003 1000 Sediment 0.0892 1.3e+004 0 Persistence Time: 1.77e+003 hr
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