ChemSpider 2D Image | (1Z)-1-[(3E)-1,4-Diphenyl-3-(phenylhydrazono)-2-butanylidene]-2-phenylhydrazine | C28H26N4

(1Z)-1-[(3E)-1,4-Diphenyl-3-(phenylhydrazono)-2-butanylidene]-2-phenylhydrazine

  • Molecular FormulaC28H26N4
  • Average mass418.533 Da
  • Monoisotopic mass418.215759 Da
  • ChemSpider ID5006400

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z)-1-[(3E)-1,4-Diphenyl-3-(phenylhydrazono)-2-butanyliden]-2-phenylhydrazin [German] [ACD/IUPAC Name]
(1Z)-1-[(3E)-1,4-Diphenyl-3-(phenylhydrazono)-2-butanylidene]-2-phenylhydrazine [ACD/IUPAC Name]
(1Z)-1-[(3E)-1,4-Diphényl-3-(phénylhydrazono)-2-butanylidène]-2-phénylhydrazine [French] [ACD/IUPAC Name]
2,3-Butanedione, 1,4-diphenyl-, bis(2-phenylhydrazone), (2Z,3E)- [ACD/Index Name]
(1Z)-1-[(2E)-1-benzyl-3-phenyl-2-(phenylhydrazono)propylidene]-2-phenylhydrazine
864849-12-7 [RN]
MFCD01109636
N-[[(3Z)-1,4-diphenyl-3-(phenylhydrazinylidene)butan-2-ylidene]amino]aniline

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 589.2±53.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 310.2±30.9 °C
    Index of Refraction: 1.605
    Molar Refractivity: 133.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.97
    ACD/LogD (pH 5.5): 6.96
    ACD/BCF (pH 5.5): 114750.70
    ACD/KOC (pH 5.5): 145663.61
    ACD/LogD (pH 7.4): 6.96
    ACD/BCF (pH 7.4): 114750.70
    ACD/KOC (pH 7.4): 145663.61
    Polar Surface Area: 49 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 43.4±7.0 dyne/cm
    Molar Volume: 387.7±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) =  8.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-012  (Modified Grain method)
    Subcooled liquid VP: 1.02E-009 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):  0.0001651
       log Kow used: 8.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7193e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.081E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.38  (KowWin est)
  Log Kaw used:  -9.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1700
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2126  (months      )
   Biowin4 (Primary Survey Model) :   3.1264  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4801
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4434
 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):  1.36E-007 Pa (1.02E-009 mm Hg)
  Log Koa (Koawin est  ): 18.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.1 
       Octanol/air (Koa) model:  2.68E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.3037 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.915E+008
      Log Koc:  8.282 

 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 = 2.925 (BCF = 841.7)
       log Kow used: 8.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.231E+008  hours   (9.294E+006 days)
    Half-Life from Model Lake : 2.433E+009  hours   (1.014E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00926         2.64         1000       
   Water     1.24            1.44e+003    1000       
   Soil      37.7            2.88e+003    1000       
   Sediment  61              1.3e+004     0          
     Persistence Time: 5.58e+003 hr

    Click to predict properties on the Chemicalize site


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