ChemSpider 2D Image | Benzenamine, N-benzylidene-4-phenylazo- | C19H15N3

Benzenamine, N-benzylidene-4-phenylazo-

  • Molecular FormulaC19H15N3
  • Average mass285.342 Da
  • Monoisotopic mass285.126587 Da
  • ChemSpider ID523243

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-Phenyl-N-{4-[(E)-phenyldiazenyl]phenyl}methanimin [German] [ACD/IUPAC Name]
(E)-1-Phenyl-N-{4-[(E)-phenyldiazenyl]phenyl}methanimine [ACD/IUPAC Name]
(E)-1-Phényl-N-{4-[(E)-phényldiazényl]phényl}méthanimine [French] [ACD/IUPAC Name]
4-[(E)-phenyldiazenyl]-N-[(E)-phenylmethylidene]aniline
Benzenamine, 4-[(E)-2-phenyldiazenyl]-N-[(1E)-phenylmethylene]- [ACD/Index Name]
Benzenamine, N-benzylidene-4-phenylazo-
(1E)-1-PHENYL-N-{4-[(E)-2-PHENYLDIAZEN-1-YL]PHENYL}METHANIMINE
(E)-N-benzylidene-4-((E)-phenyldiazenyl)aniline
[4-((1E)-2-phenyl-1-azavinyl)phenyl]phenyldiazene
{4-[(E)-phenyldiazenyl]phenyl}[(1E)-phenylmethylene]amine
More...

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

CBDivE_002396 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 467.1±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: 229.1±24.8 °C
Index of Refraction: 1.602
Molar Refractivity: 91.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2625.54
ACD/KOC (pH 5.5): 9749.53
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2627.40
ACD/KOC (pH 7.4): 9756.45
Polar Surface Area: 37 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 267.0±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-007  (Modified Grain method)
    Subcooled liquid VP: 3.96E-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):  0.1582
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.778E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -4.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6260
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3122  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3930  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0774
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0305
 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):  0.000528 Pa (3.96E-006 mm Hg)
  Log Koa (Koawin est  ): 10.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00568 
       Octanol/air (Koa) model:  0.00467 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.17 
       Mackay model           :  0.313 
       Octanol/air (Koa) model:  0.272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8250 E-12 cm3/molecule-sec
      Half-Life =     1.367 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.403 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.46E+005
      Log Koc:  5.391 

 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: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3678  hours   (153.3 days)
    Half-Life from Model Lake : 4.027E+004  hours   (1678 days)

 Removal In Wastewater Treatment:
    Total removal:              85.55  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.379           32.8         1000       
   Water     7.89            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  35.4            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

Click to predict properties on the Chemicalize site


Advertisement