ChemSpider 2D Image | N'-[(E)-(2-Chloro-6-fluorophenyl)methylene]-4-[(5-phenyl-2H-tetrazol-2-yl)methyl]benzohydrazide | C22H16ClFN6O

N'-[(E)-(2-Chloro-6-fluorophenyl)methylene]-4-[(5-phenyl-2H-tetrazol-2-yl)methyl]benzohydrazide

  • Molecular FormulaC22H16ClFN6O
  • Average mass434.853 Da
  • Monoisotopic mass434.105804 Da
  • ChemSpider ID10901704

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzoic acid, 4-[(5-phenyl-2H-tetrazol-2-yl)methyl]-, 2-[(1E)-(2-chloro-6-fluorophenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(2-Chlor-6-fluorphenyl)methylen]-4-[(5-phenyl-2H-tetrazol-2-yl)methyl]benzohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(2-Chloro-6-fluorophenyl)methylene]-4-[(5-phenyl-2H-tetrazol-2-yl)methyl]benzohydrazide [ACD/IUPAC Name]
N'-[(E)-(2-Chloro-6-fluorophényl)méthylène]-4-[(5-phényl-2H-tétrazol-2-yl)méthyl]benzohydrazide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.671
Molar Refractivity: 118.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1102.66
ACD/KOC (pH 5.5): 5240.57
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1102.54
ACD/KOC (pH 7.4): 5239.97
Polar Surface Area: 85 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 316.3±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-014  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  0.6201
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.220E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -12.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3238
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6466  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0733  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5249
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4674
 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):  2.32E-009 Pa (1.74E-011 mm Hg)
  Log Koa (Koawin est  ): 16.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+003 
       Octanol/air (Koa) model:  1.14E+004 
   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 =  18.4194 E-12 cm3/molecule-sec
      Half-Life =     0.581 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.968 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    :  2.824E+007
      Log Koc:  7.451 

 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 = 2.434 (BCF = 271.8)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.969E+011  hours   (8.205E+009 days)
    Half-Life from Model Lake : 2.148E+012  hours   (8.951E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.000982        13.9         1000       
   Water     4               4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.06            3.89e+004    0          
     Persistence Time: 8.12e+003 hr

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