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N-(3-Cyanophenyl)-4-(2-methyl-2-propanyl)benzamide
CC(C)(C)c1ccc(cc1)C(=O)Nc2cccc(c2)C#N
InChI=1S/C18H18N2O/c1-18(2,3)15-9-7-14(8-10-15)17(21)20-16-6-4-5-13(11-16)12-19/h4-11H,1-3H3,(H,20,21)
PNTWRKUSNYATGX-UHFFFAOYSA-N
CSID:593261, http://www.chemspider.com/Chemical-Structure.593261.html (accessed 06:38, Apr 25, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.10 (Adapted Stein & Brown method) Melting Pt (deg C): 193.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.63E-009 (Modified Grain method) Subcooled liquid VP: 2.76E-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): 0.8503 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28889 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.994E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -8.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9482 Biowin2 (Non-Linear Model) : 0.9907 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2353 (months ) Biowin4 (Primary Survey Model) : 3.4329 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2169 Biowin6 (MITI Non-Linear Model): 0.0487 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0682 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): 3.68E-005 Pa (2.76E-007 mm Hg) Log Koa (Koawin est ): 13.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0815 Octanol/air (Koa) model: 10.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.746 Mackay model : 0.867 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.0431 E-12 cm3/molecule-sec Half-Life = 1.770 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.239 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.807 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1537 Log Koc: 3.187 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 = 2.924 (BCF = 839.9) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 3.05E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.203E+007 hours (1.334E+006 days) Half-Life from Model Lake : 3.494E+008 hours (1.456E+007 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 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 0.000662 42.5 1000 Water 7.15 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 11.4 1.3e+004 0 Persistence Time: 3.22e+003 hr
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