ChemSpider 2D Image | 4-Chloro-N'-[(E)-{4-[(5-nitro-2-pyridinyl)oxy]phenyl}methylene]benzohydrazide | C19H13ClN4O4

4-Chloro-N'-[(E)-{4-[(5-nitro-2-pyridinyl)oxy]phenyl}methylene]benzohydrazide

  • Molecular FormulaC19H13ClN4O4
  • Average mass396.784 Da
  • Monoisotopic mass396.062531 Da
  • ChemSpider ID7933826
  • Double-bond stereo - Double-bond stereo


More details:






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

4-Chlor-N'-[(E)-{4-[(5-nitro-2-pyridinyl)oxy]phenyl}methylen]benzohydrazid [German] [ACD/IUPAC Name]
4-Chloro-N'-[(E)-{4-[(5-nitro-2-pyridinyl)oxy]phenyl}methylene]benzohydrazide [ACD/IUPAC Name]
4-Chloro-N'-[(E)-{4-[(5-nitro-2-pyridinyl)oxy]phényl}méthylène]benzohydrazide [French] [ACD/IUPAC Name]
4-Chloro-N'-[(E)-{4-[(5-nitropyridin-2-yl)oxy]phenyl}methylene]benzohydrazide
Benzoic acid, 4-chloro-, 2-[(1E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylene]hydrazide [ACD/Index Name]
329001-06-1 [RN]
4-Chloro-benzoic acid [4-(5-nitro-pyridin-2-yloxy)-benzylidene]-hydrazide
4-chloro-N-[(E)-[4-(5-nitropyridin-2-yl)oxyphenyl]methylideneamino]benzamide
4-chloro-N'-[(E)-{4-[(5-nitropyridin-2-yl)oxy]phenyl}methylidene]benzohydrazide
4-CHLORO-N`-[(1E)-{4-[(5-NITROPYRIDIN-2-YL)OXY]PHENYL}METHYLIDENE]BENZOHYDRAZIDE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.650
Molar Refractivity: 104.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 626.09
ACD/KOC (pH 5.5): 3494.91
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 626.06
ACD/KOC (pH 7.4): 3494.75
Polar Surface Area: 109 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 285.4±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.08E-013  (Modified Grain method)
    Subcooled liquid VP: 2.06E-010 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):  0.4027
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.516 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.179E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -13.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0485
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6738  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0599  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4074
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0222
 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):  2.75E-008 Pa (2.06E-010 mm Hg)
  Log Koa (Koawin est  ): 17.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  109 
       Octanol/air (Koa) model:  2.12E+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 =  13.2925 E-12 cm3/molecule-sec
      Half-Life =     0.805 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.656 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    :  2.143E+005
      Log Koc:  5.331 

 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 = 2.466 (BCF = 292.2)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.195E+012  hours   (1.331E+011 days)
    Half-Life from Model Lake : 3.486E+013  hours   (1.452E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       4.46e-006       19.3         1000       
   Water     3.94            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.26            3.89e+004    0          
     Persistence Time: 8.21e+003 hr




                    

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