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2-Chloro-N-(1-cyanocyclohexyl)-N-methylacetamide
CN(C(=O)CCl)C1(CCCCC1)C#N
InChI=1S/C10H15ClN2O/c1-13(9(14)7-11)10(8-12)5-3-2-4-6-10/h2-7H2,1H3
YPOMFQWTQAGNFS-UHFFFAOYSA-N
CSID:1582367, http://www.chemspider.com/Chemical-Structure.1582367.html (accessed 05:24, Jul 4, 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) = 2.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.78 (Adapted Stein & Brown method) Melting Pt (deg C): 117.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-005 (Modified Grain method) Subcooled liquid VP: 0.000126 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): 351.3 log Kow used: 2.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18105 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.238E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.05 (KowWin est) Log Kaw used: -9.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8672 Biowin2 (Non-Linear Model) : 0.9763 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2028 (months ) Biowin4 (Primary Survey Model) : 3.4242 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4889 Biowin6 (MITI Non-Linear Model): 0.2385 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7343 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): 0.0168 Pa (0.000126 mm Hg) Log Koa (Koawin est ): 11.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000179 Octanol/air (Koa) model: 0.0471 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00641 Mackay model : 0.0141 Octanol/air (Koa) model: 0.79 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.8890 E-12 cm3/molecule-sec Half-Life = 1.356 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.270 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.41 Log Koc: 1.685 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 = 0.882 (BCF = 7.613) log Kow used: 2.05 (estimated) Volatilization from Water: Henry LC: 1.43E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.999E+007 hours (2.5E+006 days) Half-Life from Model Lake : 6.545E+008 hours (2.727E+007 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 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 0.000101 32.5 1000 Water 22.1 1.44e+003 1000 Soil 77.8 2.88e+003 1000 Sediment 0.0928 1.3e+004 0 Persistence Time: 1.94e+003 hr
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