ChemSpider 2D Image | N',N''-[(1E,2E)-1,2-Diphenyl-1,2-ethanediylidene]bis(2-hydroxybenzohydrazide) | C28H22N4O4

N',N''-[(1E,2E)-1,2-Diphenyl-1,2-ethanediylidene]bis(2-hydroxybenzohydrazide)

  • Molecular FormulaC28H22N4O4
  • Average mass478.499 Da
  • Monoisotopic mass478.164093 Da
  • ChemSpider ID7852641

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 2-hydroxy-, N',N''-[(1E,2E)-1,2-diphenyl-1,2-ethanediylidene]hydrazide [ACD/Index Name]
N',N''-[(1E,2E)-1,2-Diphenyl-1,2-ethandiyliden]bis(2-hydroxybenzohydrazid) [German] [ACD/IUPAC Name]
N',N''-[(1E,2E)-1,2-Diphenyl-1,2-ethanediylidene]bis(2-hydroxybenzohydrazide) [ACD/IUPAC Name]
N',N''-[(1E,2E)-1,2-Diphényl-1,2-éthanediylidène]bis(2-hydroxybenzohydrazide) [French] [ACD/IUPAC Name]
73319-79-6 [RN]
Benzoic acid, 2-hydroxy-, 2,2'-(1,2-diphenyl-1,2-ethanediylidene)dihydrazide
Diphenylglyoxal bis(2-hydroxybenzoyl hydrazone)
Dpgbhbh

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.648
Molar Refractivity: 137.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.66
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11420.67
ACD/KOC (pH 5.5): 27884.45
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 7561.04
ACD/KOC (pH 7.4): 18460.87
Polar Surface Area: 123 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 376.7±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) =  7.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  774.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  340.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-022  (Modified Grain method)
    Subcooled liquid VP: 2.33E-018 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):  0.002933
       log Kow used: 7.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.275E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.15  (KowWin est)
  Log Kaw used:  -14.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0075
   Biowin2 (Non-Linear Model)     :   0.8361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2985  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2465  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4351
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2838
 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):  3.11E-016 Pa (2.33E-018 mm Hg)
  Log Koa (Koawin est  ): 21.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E+009 
       Octanol/air (Koa) model:  7.57E+008 
   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 =  80.6332 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.592 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    :  3.552E+007
      Log Koc:  7.551 

 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 = 4.606 (BCF = 4.038e+004)
       log Kow used: 7.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.144E+013  hours   (4.765E+011 days)
    Half-Life from Model Lake : 1.247E+014  hours   (5.198E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       0.0411          3.18         1000       
   Water     2.03            900          1000       
   Soil      30.4            1.8e+003     1000       
   Sediment  67.5            8.1e+003     0          
     Persistence Time: 3.15e+003 hr

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