ChemSpider 2D Image | methylaminoazobenzene | C7H9N3

methylaminoazobenzene

  • Molecular FormulaC7H9N3
  • Average mass135.167 Da
  • Monoisotopic mass135.079651 Da
  • ChemSpider ID76880

More details:

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

(1E)-1-Methyl-3-phenyl-1-triazen [German] [ACD/IUPAC Name]
(1E)-1-Methyl-3-phenyl-1-triazene [ACD/IUPAC Name]
(1E)-1-Méthyl-3-phényl-1-triazène [French] [ACD/IUPAC Name]
(1E)-1-methyl-3-phenyltriaz-1-ene
16033-21-9 [RN]
1-Methyl-3-phenyl-1-triazene
1-Triazene, 1-methyl-3-phenyl-, (1E)- [ACD/Index Name]
1-triazene, 3-methyl-1-phenyl-
3-Methyl-1-phenyltriaz-1-ene
methylaminoazobenzene
More...

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

NSC 136056 [DBID]
NSC136056 [DBID]
PMT [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: 194.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 71.3±22.6 °C
Index of Refraction: 1.548
Molar Refractivity: 41.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.65
ACD/KOC (pH 5.5): 519.34
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.66
ACD/KOC (pH 7.4): 519.48
Polar Surface Area: 37 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 37.7±7.0 dyne/cm
Molar Volume: 129.8±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.013  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  377.4
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7068.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.126E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -5.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8113
   Biowin2 (Non-Linear Model)     :   0.9473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9225  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3515
   Biowin6 (MITI Non-Linear Model):   0.3194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4975
 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):  1.75 Pa (0.0131 mm Hg)
  Log Koa (Koawin est  ): 7.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-006 
       Octanol/air (Koa) model:  1.45E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-005 
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  0.00116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7940 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.97E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.62
      Log Koc:  1.441 

 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 = 1.433 (BCF = 27.12)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2791  hours   (116.3 days)
    Half-Life from Model Lake : 3.054E+004  hours   (1273 days)

 Removal In Wastewater Treatment:
    Total removal:               4.16  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.515           6            1000       
   Water     25.1            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.276           3.24e+003    0          
     Persistence Time: 477 hr

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