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- Double-bond stereo
3-Amino-5-{(Z)-1-cyano-2-[4-(diethylamino)-2-methoxyphenyl]vinyl}-1H-pyrazole-4-carbonitrile
CCN(CC)c1ccc(c(c1)OC)/C=C(\C#N)/c2c(c(n[nH]2)N)C#N
InChI=1S/C18H20N6O/c1-4-24(5-2)14-7-6-12(16(9-14)25-3)8-13(10-19)17-15(11-20)18(21)23-22-17/h6-9H,4-5H2,1-3H3,(H3,21,22,23)/b13-8+
OVVLRCRMHSXUIB-MDWZMJQESA-N
CSID:4660489, http://www.chemspider.com/Chemical-Structure.4660489.html (accessed 00:57, Apr 26, 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) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.06 (Adapted Stein & Brown method) Melting Pt (deg C): 241.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.47E-012 (Modified Grain method) Subcooled liquid VP: 7.56E-010 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): 66.8 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 176.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.299E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: -16.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.449 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8943 Biowin2 (Non-Linear Model) : 0.9965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8431 (months ) Biowin4 (Primary Survey Model) : 2.9127 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0617 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8851 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): 1.01E-007 Pa (7.56E-010 mm Hg) Log Koa (Koawin est ): 18.449 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.8 Octanol/air (Koa) model: 6.9E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 232.4406 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.552 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4947 Log Koc: 3.694 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 = 0.909 (BCF = 8.102) log Kow used: 2.09 (estimated) Volatilization from Water: Henry LC: 1.07E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.004E+015 hours (4.182E+013 days) Half-Life from Model Lake : 1.095E+016 hours (4.562E+014 days) Removal In Wastewater Treatment: Total removal: 2.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.24 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 1.39e-008 1.05 1000 Water 21.3 1.44e+003 1000 Soil 78.6 2.88e+003 1000 Sediment 0.0941 1.3e+004 0 Persistence Time: 1.98e+003 hr
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