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[5-Cyano-1-(dimethylamino)-3-phenyl-2-pyrrolidinylidene]malononitrile
CN(C)N1C(CC(C1=C(C#N)C#N)c2ccccc2)C#N
InChI=1S/C16H15N5/c1-20(2)21-14(11-19)8-15(12-6-4-3-5-7-12)16(21)13(9-17)10-18/h3-7,14-15H,8H2,1-2H3
AMENDCIFUITQOR-UHFFFAOYSA-N
CSID:343700, http://www.chemspider.com/Chemical-Structure.343700.html (accessed 04:43, May 15, 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) = 1.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.18 (Adapted Stein & Brown method) Melting Pt (deg C): 192.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-009 (Modified Grain method) Subcooled liquid VP: 1.94E-007 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): 1097 log Kow used: 1.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 8.95E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.144E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.07 (KowWin est) Log Kaw used: -14.437 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.507 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.7193 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2863 (weeks-months) Biowin4 (Primary Survey Model) : 3.1884 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1664 Biowin6 (MITI Non-Linear Model): 0.0225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2560 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): 2.59E-005 Pa (1.94E-007 mm Hg) Log Koa (Koawin est ): 15.507 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.116 Octanol/air (Koa) model: 789 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.807 Mackay model : 0.903 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.9752 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.605 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.002844 E-17 cm3/molecule-sec Half-Life = 402.989 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.855 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.203E+004 Log Koc: 4.793 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 = 0.125 (BCF = 1.333) log Kow used: 1.07 (estimated) Volatilization from Water: Henry LC: 8.95E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.089E+013 hours (4.539E+011 days) Half-Life from Model Lake : 1.188E+014 hours (4.952E+012 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 7.81e-009 3.21 1000 Water 39.8 900 1000 Soil 60.1 1.8e+003 1000 Sediment 0.0854 8.1e+003 0 Persistence Time: 1.07e+003 hr
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