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2-Cyano-N-mesitylacetamide
Cc1cc(c(c(c1)C)NC(=O)CC#N)C
InChI=1S/C12H14N2O/c1-8-6-9(2)12(10(3)7-8)14-11(15)4-5-13/h6-7H,4H2,1-3H3,(H,14,15)
WFTLXUGEGQVHGM-UHFFFAOYSA-N
CSID:269644, http://www.chemspider.com/Chemical-Structure.269644.html (accessed 15:42, May 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.90 (Adapted Stein & Brown method) Melting Pt (deg C): 154.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.23E-007 (Modified Grain method) Subcooled liquid VP: 8.84E-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): 586.4 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1151.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.44E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.920E-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: -9.852 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.722 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3324 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3911 (weeks-months) Biowin4 (Primary Survey Model) : 3.4906 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4989 Biowin6 (MITI Non-Linear Model): 0.3539 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0120 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): 0.00118 Pa (8.84E-006 mm Hg) Log Koa (Koawin est ): 11.722 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00255 Octanol/air (Koa) model: 0.129 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0842 Mackay model : 0.169 Octanol/air (Koa) model: 0.912 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.6887 E-12 cm3/molecule-sec Half-Life = 0.572 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.868 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 114 Log Koc: 2.057 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 = 0.739 (BCF = 5.486) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 3.44E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.421E+008 hours (1.009E+007 days) Half-Life from Model Lake : 2.641E+009 hours (1.1E+008 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 3.85e-005 13.7 1000 Water 25.5 900 1000 Soil 74.4 1.8e+003 1000 Sediment 0.0855 8.1e+003 0 Persistence Time: 1.36e+003 hr
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