6-Methyl-3-phenyl-2,5-dihydro-4-pyridazinecarbonitrile
N#C\C2=C(/c1ccccc1)N/N=C(\C2)C CopyCopied
InChI=1S/C12H11N3/c1-9-7-11(8-13)12(15-14-9)10-5-3-2-4-6-10/h2-6,15H,7H2,1H3 CopyCopied
CEVPUGAQJQXPDK-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.67 (Adapted Stein & Brown method) Melting Pt (deg C): 147.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.83E-007 (Modified Grain method) Subcooled liquid VP: 1.18E-005 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): 240.7 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6824.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.25E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.364E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -6.877 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.227 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0887 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7029 (weeks-months) Biowin4 (Primary Survey Model) : 3.5029 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2582 Biowin6 (MITI Non-Linear Model): 0.1113 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3775 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): 0.00157 Pa (1.18E-005 mm Hg) Log Koa (Koawin est ): 9.227 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00191 Octanol/air (Koa) model: 0.000414 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0644 Mackay model : 0.132 Octanol/air (Koa) model: 0.0321 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.7093 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.673 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.682500 E-17 cm3/molecule-sec Half-Life = 1.679 Days (at 7E11 mol/cm3) Half-Life = 40.299 Hrs Fraction sorbed to airborne particulates (phi): 0.0984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4605 Log Koc: 3.663 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 = 1.111 (BCF = 12.91) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 3.25E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.53E+005 hours (1.054E+004 days) Half-Life from Model Lake : 2.76E+006 hours (1.15E+005 days) Removal In Wastewater Treatment: Total removal: 2.73 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.64 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 0.0252 3.09 1000 Water 18.8 900 1000 Soil 81 1.8e+003 1000 Sediment 0.119 8.1e+003 0 Persistence Time: 1.42e+003 hr
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