ChemSpider 2D Image | (E)-1,2-di-p-tolyldiazene | C14H14N2

(E)-1,2-di-p-tolyldiazene

  • Molecular FormulaC14H14N2
  • Average mass210.274 Da
  • Monoisotopic mass210.115692 Da
  • ChemSpider ID9960

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1,2-di-p-tolyldiazene
(E)-Bis(4-methylphenyl)diazen [German] [ACD/IUPAC Name]
(E)-Bis(4-methylphenyl)diazene [ACD/IUPAC Name]
(E)-Bis(4-méthylphényl)diazène [French] [ACD/IUPAC Name]
1,2-Di-p-tolyldiazene
4,4'-Azotoluene
4,4'-dimethylazobenzene
501-60-0 [RN]
Bis(4-methylphenyl)diazene [ACD/IUPAC Name]
Diazene, 1,2-bis(4-methylphenyl)-, (E)- [ACD/Index Name]
More...

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

AI3-08890 [DBID]
NSC 31008 [DBID]
NSC31008 [DBID]
ZINC03852492 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 331.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 146.1±20.1 °C
Index of Refraction: 1.562
Molar Refractivity: 67.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2349.08
ACD/KOC (pH 5.5): 9005.03
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2349.08
ACD/KOC (pH 7.4): 9005.03
Polar Surface Area: 25 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 35.6±7.0 dyne/cm
Molar Volume: 208.6±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000259  (Modified Grain method)
    Subcooled liquid VP: 0.000592 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):  0.5132
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-005  atm-m3/mole
   Group Method:   1.77E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.396E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -3.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5149
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2844  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1893
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6709
 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):  0.0789 Pa (0.000592 mm Hg)
  Log Koa (Koawin est  ): 8.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.8E-005 
       Octanol/air (Koa) model:  5.45E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00137 
       Mackay model           :  0.00303 
       Octanol/air (Koa) model:  0.00434 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3063 E-12 cm3/molecule-sec
      Half-Life =     2.484 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0022 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5126
      Log Koc:  3.710 

 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: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      49.45  hours   (2.06 days)
    Half-Life from Model Lake :        661  hours   (27.54 days)

 Removal In Wastewater Treatment:
    Total removal:              83.37  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.54  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.02            59.6         1000       
   Water     9.46            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  33.8            8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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