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- Double-bond stereo
N'-{(E)-[4-(Diethylamino)-2-hydroxyphenyl]methylene}-2-(5-phenyl-2H-tetrazol-2-yl)acetohydrazide
CCN(CC)c1ccc(c(c1)O)/C=N/NC(=O)Cn2nc(nn2)c3ccccc3
InChI=1S/C20H23N7O2/c1-3-26(4-2)17-11-10-16(18(28)12-17)13-21-22-19(29)14-27-24-20(23-25-27)15-8-6-5-7-9-15/h5-13,28H,3-4,14H2,1-2H3,(H,22,29)/b21-13+
JHMFIERDMIHQNW-FYJGNVAPSA-N
CSID:17149922, http://www.chemspider.com/Chemical-Structure.17149922.html (accessed 13:40, May 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.26 (Adapted Stein & Brown method) Melting Pt (deg C): 266.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.43E-015 (Modified Grain method) Subcooled liquid VP: 2E-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): 27.36 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2698.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.57E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.382E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -17.408 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.858 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5989 Biowin2 (Non-Linear Model) : 0.1097 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1533 (months ) Biowin4 (Primary Survey Model) : 3.0367 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2739 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7514 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): 2.67E-010 Pa (2E-012 mm Hg) Log Koa (Koawin est ): 19.858 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E+004 Octanol/air (Koa) model: 1.77E+007 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 = 225.9875 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 Reaction With Nitrate Radicals May Be Important! 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 : 1.925E+006 Log Koc: 6.284 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 = 1.184 (BCF = 15.27) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 9.57E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.214E+016 hours (5.056E+014 days) Half-Life from Model Lake : 1.324E+017 hours (5.516E+015 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 4.62e-007 1.14 1000 Water 15.3 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 0.119 1.3e+004 0 Persistence Time: 2.32e+003 hr
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