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N,N-Dimethyl-N'-[3,4,5-tricyano-6-(4-methylphenyl)-2-pyridinyl]imidoformamide
Cc1ccc(cc1)c2c(c(c(c(n2)N=CN(C)C)C#N)C#N)C#N
InChI=1S/C18H14N6/c1-12-4-6-13(7-5-12)17-15(9-20)14(8-19)16(10-21)18(23-17)22-11-24(2)3/h4-7,11H,1-3H3
VNXHCFBYIHEAPR-UHFFFAOYSA-N
CSID:2987946, http://www.chemspider.com/Chemical-Structure.2987946.html (accessed 06:25, May 10, 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) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.02 (Adapted Stein & Brown method) Melting Pt (deg C): 214.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.94E-010 (Modified Grain method) Subcooled liquid VP: 2.05E-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): 1067 log Kow used: 2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2087 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.05E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.520E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (KowWin est) Log Kaw used: -14.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.617 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4190 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9683 (months ) Biowin4 (Primary Survey Model) : 3.1113 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0171 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3987 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): 2.73E-006 Pa (2.05E-008 mm Hg) Log Koa (Koawin est ): 16.617 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1 Octanol/air (Koa) model: 1.02E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.1909 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.455 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.456E+005 Log Koc: 5.649 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 = 0.851 (BCF = 7.091) log Kow used: 2.01 (estimated) Volatilization from Water: Henry LC: 6.05E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.716E+013 hours (7.149E+011 days) Half-Life from Model Lake : 1.872E+014 hours (7.799E+012 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 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 2.7e-008 2.91 1000 Water 22.9 1.44e+003 1000 Soil 77 2.88e+003 1000 Sediment 0.0917 1.3e+004 0 Persistence Time: 1.9e+003 hr
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