ChemSpider 2D Image | (E)-N'-Phenyl-2-(4'-{2-[(2-phenylhydrazino)carbonyl]hydrazino}-4-biphenylyl)diazenecarbohydrazide | C26H24N8O2

(E)-N'-Phenyl-2-(4'-{2-[(2-phenylhydrazino)carbonyl]hydrazino}-4-biphenylyl)diazenecarbohydrazide

  • Molecular FormulaC26H24N8O2
  • Average mass480.521 Da
  • Monoisotopic mass480.202209 Da
  • ChemSpider ID450899

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N'-Phenyl-2-(4'-{2-[(2-phenylhydrazino)carbonyl]hydrazino}-4-biphenylyl)diazencarbohydrazid [German] [ACD/IUPAC Name]
(E)-N'-Phenyl-2-(4'-{2-[(2-phenylhydrazino)carbonyl]hydrazino}-4-biphenylyl)diazenecarbohydrazide [ACD/IUPAC Name]
(E)-N'-Phényl-2-(4'-{2-[(2-phénylhydrazino)carbonyl]hydrazino}-4-biphénylyl)diazènecarbohydrazide [French] [ACD/IUPAC Name]
Carbonic dihydrazide, N''-phenyl-N'''-[4'-[(E)-2-[(2-phenylhydrazinyl)carbonyl]diazenyl][1,1'-biphenyl]-4-yl]- [ACD/Index Name]
S-DIPHENYLCARBAZONE

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: 1.673
Molar Refractivity: 138.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 620.51
ACD/KOC (pH 5.5): 3460.55
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 623.48
ACD/KOC (pH 7.4): 3477.12
Polar Surface Area: 131 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 55.9±7.0 dyne/cm
Molar Volume: 368.8±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  748.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-018  (Modified Grain method)
    Subcooled liquid VP: 8.09E-015 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):  45.56
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.108E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -26.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7750
   Biowin2 (Non-Linear Model)     :   0.4460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1813  (months      )
   Biowin4 (Primary Survey Model) :   3.1642  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9425
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4453
 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):  1.08E-012 Pa (8.09E-015 mm Hg)
  Log Koa (Koawin est  ): 27.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E+006 
       Octanol/air (Koa) model:  1.88E+015 
   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 = 120.1330 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.068 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    :  1.918E+007
      Log Koc:  7.283 

 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 = 1.000 (BCF = 10)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.136E+025  hours   (4.732E+023 days)
    Half-Life from Model Lake : 1.239E+026  hours   (5.163E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       3.04e-013       2.14         1000       
   Water     33.5            1.44e+003    1000       
   Soil      66.4            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.52e+003 hr

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