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2-Chloro-N-[2-(2-chlorophenyl)-2-(1-pyrrolidinyl)ethyl]acetamide
c1ccc(c(c1)C(CNC(=O)CCl)N2CCCC2)Cl
InChI=1S/C14H18Cl2N2O/c15-9-14(19)17-10-13(18-7-3-4-8-18)11-5-1-2-6-12(11)16/h1-2,5-6,13H,3-4,7-10H2,(H,17,19)
DUKNZWZOCCWAQU-UHFFFAOYSA-N
CSID:4053106, http://www.chemspider.com/Chemical-Structure.4053106.html (accessed 05:39, Jun 13, 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): 439.37 (Adapted Stein & Brown method) Melting Pt (deg C): 184.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-008 (Modified Grain method) Subcooled liquid VP: 9.01E-007 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): 56.32 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 925.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Haloacetamides Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.379E-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: -10.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.695 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3152 Biowin2 (Non-Linear Model) : 0.0093 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8447 (months ) Biowin4 (Primary Survey Model) : 3.0646 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0659 Biowin6 (MITI Non-Linear Model): 0.0117 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0003 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): 0.00012 Pa (9.01E-007 mm Hg) Log Koa (Koawin est ): 13.695 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.025 Octanol/air (Koa) model: 12.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.474 Mackay model : 0.666 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.8029 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.108 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.57 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.651E+004 Log Koc: 4.218 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 = 1.402 (BCF = 25.24) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 2.65E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.835E+009 hours (1.598E+008 days) Half-Life from Model Lake : 4.183E+010 hours (1.743E+009 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 3.16e-006 2.22 1000 Water 12.4 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 0.169 1.3e+004 0 Persistence Time: 2.54e+003 hr
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