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[(1-Benzyl-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)(4-pyridinyl)methyl]malononitrile
CC1=NN(C(=O)C1C(c2ccncc2)C(C#N)C#N)Cc3ccccc3
InChI=1S/C20H17N5O/c1-14-18(19(17(11-21)12-22)16-7-9-23-10-8-16)20(26)25(24-14)13-15-5-3-2-4-6-15/h2-10,17-19H,13H2,1H3
MXVQLLCNOKPDHM-UHFFFAOYSA-N
CSID:2147049, http://www.chemspider.com/Chemical-Structure.2147049.html (accessed 21:30, Jul 1, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.85 (Adapted Stein & Brown method) Melting Pt (deg C): 238.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.44E-012 (Modified Grain method) Subcooled liquid VP: 1.09E-009 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): 163.2 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2797.5 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 : 9.95E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.506E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -17.391 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.501 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2263 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0086 (months ) Biowin4 (Primary Survey Model) : 3.1395 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2289 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5418 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): 1.45E-007 Pa (1.09E-009 mm Hg) Log Koa (Koawin est ): 20.501 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.6 Octanol/air (Koa) model: 7.78E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.5207 E-12 cm3/molecule-sec Half-Life = 0.301 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.613 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.928E+005 Log Koc: 5.693 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 = 1.693 (BCF = 49.33) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 9.95E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.09E+016 hours (4.543E+014 days) Half-Life from Model Lake : 1.19E+017 hours (4.956E+015 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 6.42e-010 7.23 1000 Water 10.2 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.334 1.3e+004 0 Persistence Time: 2.72e+003 hr
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