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- Double-bond stereo
N'-{(E)-[4-(Diethylamino)phenyl]methylene}-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CCN(CC)c1ccc(cc1)/C=N/NC(=O)c2cc(n[nH]2)c3ccc(cc3)OC
InChI=1S/C22H25N5O2/c1-4-27(5-2)18-10-6-16(7-11-18)15-23-26-22(28)21-14-20(24-25-21)17-8-12-19(29-3)13-9-17/h6-15H,4-5H2,1-3H3,(H,24,25)(H,26,28)/b23-15+
BKSVTDXEJWPWAF-HZHRSRAPSA-N
CSID:4500036, http://www.chemspider.com/Chemical-Structure.4500036.html (accessed 14:07, Jun 16, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.39 (Adapted Stein & Brown method) Melting Pt (deg C): 270.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-014 (Modified Grain method) Subcooled liquid VP: 1.69E-011 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): 1.777 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5855 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.17E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.769E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -14.768 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.618 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4878 Biowin2 (Non-Linear Model) : 0.0741 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0211 (months ) Biowin4 (Primary Survey Model) : 3.0721 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1778 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0733 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): 2.25E-009 Pa (1.69E-011 mm Hg) Log Koa (Koawin est ): 18.618 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33E+003 Octanol/air (Koa) model: 1.02E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 225.9766 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.568 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.031E+004 Log Koc: 4.308 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 = 2.266 (BCF = 184.4) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 4.17E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.778E+013 hours (1.158E+012 days) Half-Life from Model Lake : 3.031E+014 hours (1.263E+013 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 1.95e-005 1.14 1000 Water 8.68 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.8 1.3e+004 0 Persistence Time: 2.89e+003 hr
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