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1-(3-Chlorophenyl)-2-piperazinone
C1CN(C(=O)CN1)C2=CC(=CC=C2)Cl
InChI=1S/C10H11ClN2O/c11-8-2-1-3-9(6-8)13-5-4-12-7-10(13)14/h1-3,6,12H,4-5,7H2
SQLHSSGGJDQOTB-UHFFFAOYSA-N
CSID:8306629, http://www.chemspider.com/Chemical-Structure.8306629.html (accessed 09:48, 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) = 0.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.99 (Adapted Stein & Brown method) Melting Pt (deg C): 133.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.64E-006 (Modified Grain method) Subcooled liquid VP: 6.84E-005 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): 7193 log Kow used: 0.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3462e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.173E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.85 (KowWin est) Log Kaw used: -8.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.969 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8288 Biowin2 (Non-Linear Model) : 0.8585 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4973 (weeks-months) Biowin4 (Primary Survey Model) : 3.6272 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3436 Biowin6 (MITI Non-Linear Model): 0.1209 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6985 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): 0.00912 Pa (6.84E-005 mm Hg) Log Koa (Koawin est ): 8.969 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000329 Octanol/air (Koa) model: 0.000229 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0117 Mackay model : 0.0256 Octanol/air (Koa) model: 0.018 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.6434 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.371 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0187 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 183.2 Log Koc: 2.263 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 = 0.500 (BCF = 3.162) log Kow used: 0.85 (estimated) Volatilization from Water: Henry LC: 1.86E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.569E+006 hours (1.904E+005 days) Half-Life from Model Lake : 4.984E+007 hours (2.077E+006 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.00246 2.74 1000 Water 42.2 900 1000 Soil 57.7 1.8e+003 1000 Sediment 0.0868 8.1e+003 0 Persistence Time: 1.02e+003 hr
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