({[4-(Dimethylamino)phenyl]amino}methylene)malononitrile
CN(C)c1ccc(cc1)NC=C(C#N)C#N
InChI=1S/C12H12N4/c1-16(2)12-5-3-11(4-6-12)15-9-10(7-13)8-14/h3-6,9,15H,1-2H3
CPZFXQVWIMDTMW-UHFFFAOYSA-N
CSID:3402648, http://www.chemspider.com/Chemical-Structure.3402648.html (accessed 16:35, Apr 18, 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) = 1.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.61 (Adapted Stein & Brown method) Melting Pt (deg C): 135.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-006 (Modified Grain method) Subcooled liquid VP: 2.19E-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): 1369 log Kow used: 1.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4047e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.78E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.468E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.38 (KowWin est) Log Kaw used: -10.627 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.007 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8215 Biowin2 (Non-Linear Model) : 0.9942 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1756 (months ) Biowin4 (Primary Survey Model) : 3.0147 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0213 Biowin6 (MITI Non-Linear Model): 0.0095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1310 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): 0.00292 Pa (2.19E-005 mm Hg) Log Koa (Koawin est ): 12.007 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00103 Octanol/air (Koa) model: 0.249 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0358 Mackay model : 0.0759 Octanol/air (Koa) model: 0.952 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.8644 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.630 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.000438 E-17 cm3/molecule-sec Half-Life = 2619.425 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0559 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 674.4 Log Koc: 2.829 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 = 0.360 (BCF = 2.293) log Kow used: 1.38 (estimated) Volatilization from Water: Henry LC: 5.78E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.476E+009 hours (6.149E+007 days) Half-Life from Model Lake : 1.61E+010 hours (6.708E+008 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 5.76e-006 1.26 1000 Water 37.1 1.44e+003 1000 Soil 62.8 2.88e+003 1000 Sediment 0.0897 1.3e+004 0 Persistence Time: 1.43e+003 hr
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