2-Chloro-N-[4-(1-pyrrolidinyl)phenyl]acetamide
c1cc(ccc1NC(=O)CCl)N2CCCC2
InChI=1S/C12H15ClN2O/c13-9-12(16)14-10-3-5-11(6-4-10)15-7-1-2-8-15/h3-6H,1-2,7-9H2,(H,14,16)
FNVRQNQKCUANBZ-UHFFFAOYSA-N
CSID:718059, http://www.chemspider.com/Chemical-Structure.718059.html (accessed 22:23, Mar 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.46 (Adapted Stein & Brown method) Melting Pt (deg C): 162.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-007 (Modified Grain method) Subcooled liquid VP: 6.48E-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): 127.9 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 118.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.164E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -8.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.689 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5274 Biowin2 (Non-Linear Model) : 0.1461 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1894 (months ) Biowin4 (Primary Survey Model) : 3.3201 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2060 Biowin6 (MITI Non-Linear Model): 0.0430 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6571 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): 0.000864 Pa (6.48E-006 mm Hg) Log Koa (Koawin est ): 11.689 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00347 Octanol/air (Koa) model: 0.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.111 Mackay model : 0.217 Octanol/air (Koa) model: 0.906 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.4159 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.389 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.164 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 851.2 Log Koc: 2.930 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 = 1.400 (BCF = 25.12) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 2.69E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.363E+007 hours (1.401E+006 days) Half-Life from Model Lake : 3.669E+008 hours (1.529E+007 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 0.000167 2.78 1000 Water 12.4 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 0.169 1.3e+004 0 Persistence Time: 2.53e+003 hr
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