ChemSpider 2D Image | (E)-1-[(Z)-(4-Methylphenyl)(phenylhydrazono)methyl]-2-phenyldiazene | C20H18N4

(E)-1-[(Z)-(4-Methylphenyl)(phenylhydrazono)methyl]-2-phenyldiazene

  • Molecular FormulaC20H18N4
  • Average mass314.384 Da
  • Monoisotopic mass314.153137 Da
  • ChemSpider ID4901115

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-[(Z)-(4-Methylphenyl)(phenylhydrazono)methyl]-2-phenyldiazen [German] [ACD/IUPAC Name]
(E)-1-[(Z)-(4-Methylphenyl)(phenylhydrazono)methyl]-2-phenyldiazene [ACD/IUPAC Name]
(E)-1-[(Z)-(4-Méthylphényl)(phénylhydrazono)méthyl]-2-phényldiazène [French] [ACD/IUPAC Name]
Methanone, (4-methylphenyl)[(E)-2-phenyldiazenyl]-, 2-phenylhydrazone, (Z)- [ACD/Index Name]
[1622-12-4] [RN]
1,5-Diphenyl-3-(p-tolyl)formazan
1622-12-4 [RN]
4-METHYL-N'-(PHENYLAMINO)-N-(PHENYLIMINO)BENZENECARBOXIMIDAMIDE
925692-86-0 [RN]
MFCD00059675

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

Density: 1.1±0.1 g/cm3
Boiling Point: 454.1±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 228.5±26.8 °C
Index of Refraction: 1.607
Molar Refractivity: 99.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11826.12
ACD/KOC (pH 5.5): 28637.11
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11825.73
ACD/KOC (pH 7.4): 28636.17
Polar Surface Area: 49 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 42.7±7.0 dyne/cm
Molar Volume: 286.9±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-008  (Modified Grain method)
    Subcooled liquid VP: 7.19E-007 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):  0.01101
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033239 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.187E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -7.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6669
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1732  (months      )
   Biowin4 (Primary Survey Model) :   3.2826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1125
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4353
 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):  9.59E-005 Pa (7.19E-007 mm Hg)
  Log Koa (Koawin est  ): 14.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0313 
       Octanol/air (Koa) model:  50.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.531 
       Mackay model           :  0.715 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6732 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.253E+005
      Log Koc:  5.098 

 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: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.884E+006  hours   (1.202E+005 days)
    Half-Life from Model Lake : 3.146E+007  hours   (1.311E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.00193         5.17         1000       
   Water     1.63            1.44e+003    1000       
   Soil      44.7            2.88e+003    1000       
   Sediment  53.7            1.3e+004     0          
     Persistence Time: 5.75e+003 hr

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