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- Double-bond stereo
4-[(5-Phenyl-2H-tetrazol-2-yl)methyl]-N'-[(1E)-1-(3-pyridinyl)ethylidene]benzohydrazide
O=C(N/N=C(/c1cccnc1)C)c2ccc(cc2)Cn3nc(nn3)c4ccccc4
InChI=1S/C22H19N7O/c1-16(20-8-5-13-23-14-20)24-26-22(30)19-11-9-17(10-12-19)15-29-27-21(25-28-29)18-6-3-2-4-7-18/h2-14H,15H2,1H3,(H,26,30)/b24-16+
MBLQIRYPXFAWFS-LFVJCYFKSA-N
CSID:7965215, http://www.chemspider.com/Chemical-Structure.7965215.html (accessed 04:05, May 22, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.76 (Adapted Stein & Brown method) Melting Pt (deg C): 269.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.09E-014 (Modified Grain method) Subcooled liquid VP: 1.99E-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): 5.932 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 175.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.606E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -15.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5319 Biowin2 (Non-Linear Model) : 0.0777 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1287 (months ) Biowin4 (Primary Survey Model) : 3.2605 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4522 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3678 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): 2.65E-009 Pa (1.99E-011 mm Hg) Log Koa (Koawin est ): 18.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E+003 Octanol/air (Koa) model: 7.62E+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 = 15.3942 E-12 cm3/molecule-sec Half-Life = 0.695 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.338 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 : 1.708E+007 Log Koc: 7.233 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 = 1.760 (BCF = 57.58) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 1.25E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.338E+013 hours (3.891E+012 days) Half-Life from Model Lake : 1.019E+015 hours (4.244E+013 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 5.21e-006 16.7 1000 Water 9.93 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.403 1.3e+004 0 Persistence Time: 2.75e+003 hr
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