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N-(4-Amino-5-cyano-6-phenyl-2-pyridinyl)acetamide
CC(=O)NC1=NC(=C(C(=C1)N)C#N)C2=CC=CC=C2
InChI=1S/C14H12N4O/c1-9(19)17-13-7-12(16)11(8-15)14(18-13)10-5-3-2-4-6-10/h2-7H,1H3,(H3,16,17,18,19)
GTMGQYXCPKUZAD-UHFFFAOYSA-N
CSID:9833617, http://www.chemspider.com/Chemical-Structure.9833617.html (accessed 10:22, Jun 5, 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) = 1.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.97 (Adapted Stein & Brown method) Melting Pt (deg C): 212.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-010 (Modified Grain method) Subcooled liquid VP: 2.91E-008 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): 770.4 log Kow used: 1.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5323.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.288E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.42 (KowWin est) Log Kaw used: -16.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.482 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8844 Biowin2 (Non-Linear Model) : 0.9934 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1780 (months ) Biowin4 (Primary Survey Model) : 3.5018 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0184 Biowin6 (MITI Non-Linear Model): 0.0101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1975 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): 3.88E-006 Pa (2.91E-008 mm Hg) Log Koa (Koawin est ): 17.482 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.773 Octanol/air (Koa) model: 7.45E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.4984 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.020 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1441 Log Koc: 3.159 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 = 0.391 (BCF = 2.458) log Kow used: 1.42 (estimated) Volatilization from Water: Henry LC: 2.12E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.387E+014 hours (1.828E+013 days) Half-Life from Model Lake : 4.785E+015 hours (1.994E+014 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 8.68e-010 6.04 1000 Water 36.3 1.44e+003 1000 Soil 63.6 2.88e+003 1000 Sediment 0.0894 1.3e+004 0 Persistence Time: 1.45e+003 hr
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