[2-(1-Methyl-4(1H)-pyridinylidene)ethylidene]malononitrile
CN1C=CC(=CC=C(C#N)C#N)C=C1
InChI=1S/C11H9N3/c1-14-6-4-10(5-7-14)2-3-11(8-12)9-13/h2-7H,1H3
OFBVHRJFZJBWNU-UHFFFAOYSA-N
CSID:795674, http://www.chemspider.com/Chemical-Structure.795674.html (accessed 06:15, Mar 30, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.20 (Adapted Stein & Brown method) Melting Pt (deg C): 109.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-005 (Modified Grain method) Subcooled liquid VP: 0.000131 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): 419.5 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0976e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.44E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.109E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -7.741 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.891 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0691 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3747 (weeks-months) Biowin4 (Primary Survey Model) : 3.1650 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2631 Biowin6 (MITI Non-Linear Model): 0.0500 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7595 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): 0.0175 Pa (0.000131 mm Hg) Log Koa (Koawin est ): 9.891 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000172 Octanol/air (Koa) model: 0.00191 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00617 Mackay model : 0.0136 Octanol/air (Koa) model: 0.133 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.9300 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.764 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985438 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.910 Hrs Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1323 Log Koc: 3.122 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 = 0.957 (BCF = 9.05) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 4.44E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.785E+006 hours (7.437E+004 days) Half-Life from Model Lake : 1.947E+007 hours (8.113E+005 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 0.00388 1.45 1000 Water 20.8 900 1000 Soil 79.1 1.8e+003 1000 Sediment 0.0974 8.1e+003 0 Persistence Time: 1.44e+003 hr
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