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- Double-bond stereo
2-[(Z)-1-Cyano-2-(2-pyridinyl)vinyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CC1=CC(=NC2=C(C(=NN12)/C(=C/C3=CC=CC=N3)/C#N)C#N)C
InChI=1S/C17H12N6/c1-11-7-12(2)23-17(21-11)15(10-19)16(22-23)13(9-18)8-14-5-3-4-6-20-14/h3-8H,1-2H3/b13-8+
OERNWGOYNMZBQY-MDWZMJQESA-N
CSID:4834449, http://www.chemspider.com/Chemical-Structure.4834449.html (accessed 07:32, Jul 6, 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) = 1.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.28 (Adapted Stein & Brown method) Melting Pt (deg C): 209.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.47E-010 (Modified Grain method) Subcooled liquid VP: 4.06E-008 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): 194 log Kow used: 1.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 233.85 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 : 7.25E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.105E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (KowWin est) Log Kaw used: -15.528 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.328 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1733 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0069 (months ) Biowin4 (Primary Survey Model) : 3.1282 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0587 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1829 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): 5.41E-006 Pa (4.06E-008 mm Hg) Log Koa (Koawin est ): 17.328 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.554 Octanol/air (Koa) model: 5.22E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.952 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.9908 E-12 cm3/molecule-sec Half-Life = 0.345 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.142 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.260000 E-17 cm3/molecule-sec Half-Life = 0.910 Days (at 7E11 mol/cm3) Half-Life = 21.829 Hrs Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7790 Log Koc: 3.892 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 = 0.684 (BCF = 4.825) log Kow used: 1.80 (estimated) Volatilization from Water: Henry LC: 7.25E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.399E+014 hours (5.831E+012 days) Half-Life from Model Lake : 1.527E+015 hours (6.361E+013 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 1.8e-009 6 1000 Water 27.7 1.44e+003 1000 Soil 72.2 2.88e+003 1000 Sediment 0.0886 1.3e+004 0 Persistence Time: 1.71e+003 hr
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