ChemSpider 2D Image | 1H-1,2,4-Triazole-5-diazonium | C2H2N5

1H-1,2,4-Triazole-5-diazonium

  • Molecular FormulaC2H2N5
  • Average mass96.070 Da
  • Monoisotopic mass96.030472 Da
  • ChemSpider ID167587
  • Charge - Charge


More details:






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

1H-1,2,4-Triazol-5-diazonium [German] [ACD/IUPAC Name]
1H-1,2,4-Triazole-5-diazonium [ACD/Index Name] [ACD/IUPAC Name]
1H-1,2,4-Triazole-5-diazonium [French] [ACD/IUPAC Name]
1H-1,2,4-Triazole-3-diazonium
29768-83-0 [RN]
Diazonium-1,2,4-triazole

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: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 70 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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-008  (Modified Grain method)
    Subcooled liquid VP: 9.89E-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):  2.436e+004
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.142E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -5.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4681
   Biowin2 (Non-Linear Model)     :   0.4347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8519  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2676
   Biowin6 (MITI Non-Linear Model):   0.2499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0251
 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):  0.000132 Pa (9.89E-007 mm Hg)
  Log Koa (Koawin est  ): 6.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  2.45E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.451 
       Mackay model           :  0.645 
       Octanol/air (Koa) model:  1.96E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5208 E-12 cm3/molecule-sec
      Half-Life =     1.937 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.548 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.28
      Log Koc:  1.385 

 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: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3633  hours   (151.4 days)
    Half-Life from Model Lake : 3.972E+004  hours   (1655 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.57            46.5         1000       
   Water     39.3            360          1000       
   Soil      59.1            720          1000       
   Sediment  0.0762          3.24e+003    0          
     Persistence Time: 474 hr




                    

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