ChemSpider 2D Image | Benzaldehyde, alpha-(phenylazo)-, phenylhydrazone | C19H16N4

Benzaldehyde, α-(phenylazo)-, phenylhydrazone

  • Molecular FormulaC19H16N4
  • Average mass300.357 Da
  • Monoisotopic mass300.137512 Da
  • ChemSpider ID4575986
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-1-Phenyl-2-[(E)-phenyl(phenylhydrazono)methyl]diazen [German] [ACD/IUPAC Name]
(E)-1-Phenyl-2-[(E)-phenyl(phenylhydrazono)methyl]diazene [ACD/IUPAC Name]
(E)-1-Phényl-2-[(E)-phényl(phénylhydrazono)méthyl]diazène [French] [ACD/IUPAC Name]
Benzaldehyde, α-(phenylazo)-, phenylhydrazone
Benzaldehyde, α-(phenylazo)-, phenylhydrazone
Methanone, phenyl[(E)-2-phenyldiazenyl]-, 2-phenylhydrazone, (E)- [ACD/Index Name]
Toluene, α-(phenylazo)-α-(phenylhydrazono)-
Toluene, α-(phenylazo)-α-(phenylhydrazono)-
(e)-1-phenyl-2-[phenyl(2-phenylhydrazinylidene)methyl]diazene
[(1E)-2-phenyl-2-(phenyldiazenyl)-1-azavinyl]phenylamine
More...

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

NSC 2931 [DBID]
ZINC04521898 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 443.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 221.8±24.0 °C
Index of Refraction: 1.614
Molar Refractivity: 94.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5644.94
ACD/KOC (pH 5.5): 16866.69
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5644.57
ACD/KOC (pH 7.4): 16865.56
Polar Surface Area: 49 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 271.7±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-008  (Modified Grain method)
    Subcooled liquid VP: 1.39E-006 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):  0.03902
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10646 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.177E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -7.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7470
   Biowin2 (Non-Linear Model)     :   0.0166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3011  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3763  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1040
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0592
 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):  0.000185 Pa (1.39E-006 mm Hg)
  Log Koa (Koawin est  ): 13.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  15.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.369 
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7264 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.689 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.739E+004
      Log Koc:  4.889 

 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: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.103E+006  hours   (1.293E+005 days)
    Half-Life from Model Lake : 3.385E+007  hours   (1.411E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       0.00222         5.38         1000       
   Water     3.52            900          1000       
   Soil      49.6            1.8e+003     1000       
   Sediment  46.9            8.1e+003     0          
     Persistence Time: 3.27e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement