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ChemSpider 2D Image | trans-Azobenzene | C12H10N2

trans-Azobenzene

  • Molecular FormulaC12H10N2
  • Average mass182.221 Da
  • Monoisotopic mass182.084396 Da
  • ChemSpider ID2185
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

trans-Azobenzene
(E)-1,2-diphenyldiazene
(E)-azobenzene
(E)-Diphenyldiazen [German] [ACD/IUPAC Name]
(E)-Diphenyldiazene [ACD/IUPAC Name]
(E)-Diphényldiazène [French] [ACD/IUPAC Name]
1,2-Diphenyldiazene
103-33-3 [RN]
203-102-5 [EINECS]
Azobenzen [Czech]
More...

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

1819138 [DBID]
F0U1H6UG5C [DBID]
09634_FLUKA [DBID]
103-33-3; 17082-12-1 [DBID]
150738_ALDRICH [DBID]
36689_RIEDEL [DBID]
424633_SIAL [DBID]
442465_SUPELCO [DBID]
742610 [DBID]
AI3-14611 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 293.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 122.9±19.6 °C
Index of Refraction: 1.575
Molar Refractivity: 58.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 729.58
ACD/KOC (pH 5.5): 3899.33
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 729.58
ACD/KOC (pH 7.4): 3899.33
Polar Surface Area: 25 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 39.9±7.0 dyne/cm
Molar Volume: 178.1±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) =  4.11
    Log Kow (Exper. database match) =  3.82
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0011  (Modified Grain method)
    MP  (exp database):  68.5 deg C
    BP  (exp database):  293 deg C
    VP  (exp database):  3.61E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000972 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.86
       log Kow used: 3.82 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.4 mg/L (25 deg C)
        Exper. Ref:  TAKAGISHI,T ET AL (1969)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3999 mg/L
    Wat Sol (Exper. database match) =  6.40
       Exper. Ref:  TAKAGISHI,T ET AL (1969)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-005  atm-m3/mole
   Group Method:   1.54E-005  atm-m3/mole
   Exper Database: 1.35E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.429E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (exp database)
  Log Kaw used:  -3.258  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.0148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5401  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2063
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 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):  0.13 Pa (0.000972 mm Hg)
  Log Koa (Koawin est  ): 7.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-005 
       Octanol/air (Koa) model:  2.94E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000835 
       Mackay model           :  0.00185 
       Octanol/air (Koa) model:  0.000235 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5454 E-12 cm3/molecule-sec
      Half-Life =     6.921 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    83.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1954
      Log Koc:  3.291 

 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: 3.82 (expkow database)

 Volatilization from Water:
    Henry LC:  1.35E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      59.92  hours   (2.497 days)
    Half-Life from Model Lake :      766.9  hours   (31.95 days)

 Removal In Wastewater Treatment:
    Total removal:              23.08  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.24  percent
    Total to Air:                0.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.19            166          1000       
   Water     16.5            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  2.55            8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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