ChemSpider 2D Image | Phenylazide | C6H5N3

Phenylazide

  • Molecular FormulaC6H5N3
  • Average mass119.124 Da
  • Monoisotopic mass119.048347 Da
  • ChemSpider ID62529

More details:



Featured data source



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

210-730-3 [EINECS]
2G0EH7N6YB
622-37-7 [RN]
742248
Azidobenzene [ACD/IUPAC Name] [Wiki]
Azidobenzène [French] [ACD/IUPAC Name]
Azidobenzene solution
Azidobenzol [German] [ACD/IUPAC Name]
Benzene, azido- [ACD/Index Name]
Diazoaminobenzen
More...

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

NSC 512574 [DBID]
NSC512574 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 46.26
ACD/KOC (pH 5.5): 541.45
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.26
ACD/KOC (pH 7.4): 541.45
Polar Surface Area: 12 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-007  (Modified Grain method)
    Subcooled liquid VP: 8.02E-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):  1e+006
       log Kow used: -4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  699.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.789E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.35  (KowWin est)
  Log Kaw used:  -9.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8184
   Biowin2 (Non-Linear Model)     :   0.9570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9557  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3866
   Biowin6 (MITI Non-Linear Model):   0.4783
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1394
 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):  0.00107 Pa (8.02E-006 mm Hg)
  Log Koa (Koawin est  ): 4.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00281 
       Octanol/air (Koa) model:  1.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.092 
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  1.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7727 E-12 cm3/molecule-sec
      Half-Life =    13.843 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.407
      Log Koc:  0.925 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.308E+007  hours   (1.378E+006 days)
    Half-Life from Model Lake : 3.608E+008  hours   (1.504E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000515        332          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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