ChemSpider 2D Image | Benzalazine | C14H12N2

Benzalazine

  • Molecular FormulaC14H12N2
  • Average mass208.258 Da
  • Monoisotopic mass208.100052 Da
  • ChemSpider ID4482129
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E,2E)-Dibenzylidenehydrazine [ACD/IUPAC Name]
(1E,2E)-Dibenzylidènehydrazine [French] [ACD/IUPAC Name]
(1E,2E)-Dibenzylidenhydrazin [German] [ACD/IUPAC Name]
1,2-dibenzylidenehydrazine
1,4-Diphenyl-2,3-diaza-1,3-butadiene
1,4-Diphenylformalazine
28867-76-7 [RN]
588-68-1 [RN]
Benzalazine
Benzaldazin
More...

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

AIDS009140 [DBID]
AIDS-009140 [DBID]
MFCD00016876 [DBID]
NSC 3269 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 318.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 138.3±21.2 °C
Index of Refraction: 1.561
Molar Refractivity: 68.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 84.79
ACD/KOC (pH 5.5): 386.10
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1062.31
ACD/KOC (pH 7.4): 4837.01
Polar Surface Area: 25 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 38.7±7.0 dyne/cm
Molar Volume: 210.4±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000419  (Modified Grain method)
    Subcooled liquid VP: 0.000476 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):  5.948
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.930E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -2.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9046
   Biowin2 (Non-Linear Model)     :   0.9747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7830  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1552
   Biowin6 (MITI Non-Linear Model):   0.1467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3843
 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):  0.0635 Pa (0.000476 mm Hg)
  Log Koa (Koawin est  ): 7.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-005 
       Octanol/air (Koa) model:  4.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0017 
       Mackay model           :  0.00377 
       Octanol/air (Koa) model:  0.000377 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1319 E-12 cm3/molecule-sec
      Half-Life =     0.815 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.085E+004
      Log Koc:  4.850 

 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 = 2.748 (BCF = 559.6)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.42  hours
    Half-Life from Model Lake :      376.5  hours   (15.69 days)

 Removal In Wastewater Treatment:
    Total removal:              55.54  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.16  percent
    Total to Air:                0.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.62            19.5         1000       
   Water     20.5            360          1000       
   Soil      70.4            720          1000       
   Sediment  7.49            3.24e+003    0          
     Persistence Time: 493 hr




                    

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