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- Double-bond stereo
N'-{(E)-[4-(Benzyloxy)phenyl]methylene}-3-phenyl-1H-pyrazole-5-carbohydrazide
c1ccc(cc1)COc2ccc(cc2)/C=N/NC(=O)c3cc(n[nH]3)c4ccccc4
InChI=1S/C24H20N4O2/c29-24(23-15-22(26-27-23)20-9-5-2-6-10-20)28-25-16-18-11-13-21(14-12-18)30-17-19-7-3-1-4-8-19/h1-16H,17H2,(H,26,27)(H,28,29)/b25-16+
OBOWYZKRPZOMBH-PCLIKHOPSA-N
CSID:5276585, http://www.chemspider.com/Chemical-Structure.5276585.html (accessed 07:32, Jun 3, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.86 (Adapted Stein & Brown method) Melting Pt (deg C): 283.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.73E-015 (Modified Grain method) Subcooled liquid VP: 3.4E-012 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): 0.5634 log Kow used: 4.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1248 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.379E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.40 (KowWin est) Log Kaw used: -14.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.709 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9469 Biowin2 (Non-Linear Model) : 0.9618 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3090 (weeks-months) Biowin4 (Primary Survey Model) : 3.3627 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2143 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0448 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): 4.53E-010 Pa (3.4E-012 mm Hg) Log Koa (Koawin est ): 18.709 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.62E+003 Octanol/air (Koa) model: 1.26E+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 = 73.6082 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.744 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 : 4.698E+005 Log Koc: 5.672 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 = 2.688 (BCF = 487.1) log Kow used: 4.40 (estimated) Volatilization from Water: Henry LC: 1.2E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.715E+012 hours (4.048E+011 days) Half-Life from Model Lake : 1.06E+014 hours (4.416E+012 days) Removal In Wastewater Treatment: Total removal: 50.68 percent Total biodegradation: 0.48 percent Total sludge adsorption: 50.20 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 0.000443 3.49 1000 Water 10.3 900 1000 Soil 83.6 1.8e+003 1000 Sediment 6.13 8.1e+003 0 Persistence Time: 1.96e+003 hr
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