Try beta.chemspider
[(2-Pyrimidinylamino)methylene]malononitrile
c1cnc(nc1)NC=C(C#N)C#N
InChI=1S/C8H5N5/c9-4-7(5-10)6-13-8-11-2-1-3-12-8/h1-3,6H,(H,11,12,13)
UUEZIALVUKHJGG-UHFFFAOYSA-N
CSID:2079593, http://www.chemspider.com/Chemical-Structure.2079593.html (accessed 00:03, Jul 7, 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) = 0.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.01 (Adapted Stein & Brown method) Melting Pt (deg C): 131.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.83E-006 (Modified Grain method) Subcooled liquid VP: 8.06E-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): 3.277e+004 log Kow used: 0.00 (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: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.99E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.694E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.00 (KowWin est) Log Kaw used: -8.544 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.544 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0463 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5212 (weeks-months) Biowin4 (Primary Survey Model) : 3.3620 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2194 Biowin6 (MITI Non-Linear Model): 0.0581 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1985 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): 0.0107 Pa (8.06E-005 mm Hg) Log Koa (Koawin est ): 8.544 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000279 Octanol/air (Koa) model: 8.59E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00998 Mackay model : 0.0218 Octanol/air (Koa) model: 0.00683 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.3666 E-12 cm3/molecule-sec Half-Life = 1.680 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.160 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): 0.0159 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.22 Log Koc: 1.419 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 = 0.500 (BCF = 3.162) log Kow used: 0.00 (estimated) Volatilization from Water: Henry LC: 6.99E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.096E+007 hours (4.566E+005 days) Half-Life from Model Lake : 1.195E+008 hours (4.981E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000983 40.3 1000 Water 45.8 900 1000 Soil 54.1 1.8e+003 1000 Sediment 0.0887 8.1e+003 0 Persistence Time: 981 hr
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