- Double-bond stereo
3-(4-Methoxyphenyl)-N'-[(1E,2E)-3-(2-methoxyphenyl)-2-propen-1-ylidene]-1H-pyrazole-5-carbohydrazide
COc1ccc(cc1)c2cc([nH]n2)C(=O)N/N=C/C=C/c3ccccc3OC
InChI=1S/C21H20N4O3/c1-27-17-11-9-15(10-12-17)18-14-19(24-23-18)21(26)25-22-13-5-7-16-6-3-4-8-20(16)28-2/h3-14H,1-2H3,(H,23,24)(H,25,26)/b7-5+,22-13+
VTWNQCCZXFWLPR-CQBCOIIOSA-N
CSID:1268637, http://www.chemspider.com/Chemical-Structure.1268637.html (accessed 14:28, Apr 18, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.14 (Adapted Stein & Brown method) Melting Pt (deg C): 267.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.75E-014 (Modified Grain method) Subcooled liquid VP: 2.63E-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): 4.058 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8323 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.41E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.018E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -14.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8322 Biowin2 (Non-Linear Model) : 0.8966 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2511 (weeks-months) Biowin4 (Primary Survey Model) : 3.4589 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0192 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1388 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): 3.51E-009 Pa (2.63E-011 mm Hg) Log Koa (Koawin est ): 18.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 856 Octanol/air (Koa) model: 3.25E+005 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 = 127.4398 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 135.0398 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.007 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.950 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 2.887E+004 Log Koc: 4.460 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 = 2.026 (BCF = 106.1) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 6.41E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.772E+013 hours (7.384E+011 days) Half-Life from Model Lake : 1.933E+014 hours (8.055E+012 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 2.98e-005 1.34 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.92 8.1e+003 0 Persistence Time: 1.84e+003 hr
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