ChemSpider 2D Image | Nitron | C20H16N4

Nitron

  • Molecular FormulaC20H16N4
  • Average mass312.368 Da
  • Monoisotopic mass312.137512 Da
  • ChemSpider ID628506

More details:

Featured data source
The Merck Index Online

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

(1,4-Diphenyl-1H-1,2,4-triazol-4-ium-3-yl)(phenyl)azanid [German] [ACD/IUPAC Name]
(1,4-Diphenyl-1H-1,2,4-triazol-4-ium-3-yl)(phenyl)azanide [ACD/IUPAC Name]
(1,4-Diphényl-1H-1,2,4-triazol-4-ium-3-yl)(phényl)azanide [French] [ACD/IUPAC Name]
(1,4-Diphenyl-4H-1,2,4-triazol-1-ium-3-yl)(phenyl)azanide
(5Z)-2,4-Diphenyl-5-(phenylimino)-2,5-dihydro-1,2,4-triazol-4-ium-1-ide
1,4-Diphenyl-3-phenylamino-1,2,4-triazolium hydroxide inner salt
1H-1,2,4-Triazolium, 1,4-diphenyl-3-(phenylamino)-, inner salt [ACD/Index Name]
1H-1,2,4-triazolium, 2,3-dihydro-1,4-diphenyl-3-(phenylimino)-, inner salt, (3Z)-
2218-94-2 [RN]
4,5-Dihydro-2,4-diphenyl-5-(phenylamino)-1H-1,2,4-triazolium Hydroxide Inner Salt
More...

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

3913543 [DBID]
90IM4Z883Z [DBID]
73490_FLUKA [DBID]
NSC 5038 [DBID]
UNII:90IM4Z883Z [DBID]
UNII-90IM4Z883Z [DBID]
ZINC00121181 [DBID]
ZINC00391817 [DBID]
ZINC01037172 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Inorganic Compound; Organic Compound; Explosive Agent; Nitrate; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D3558

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A17809

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#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: 22 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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-009  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  0.3253
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0801 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.022E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -12.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7494
   Biowin2 (Non-Linear Model)     :   0.8873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4399  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2434
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3141
 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):  1.53E-005 Pa (1.15E-007 mm Hg)
  Log Koa (Koawin est  ): 18.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  2.84E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.876 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.8457 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.49E+006
      Log Koc:  6.173 

 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 = 3.361 (BCF = 2297)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.626E+011  hours   (1.094E+010 days)
    Half-Life from Model Lake : 2.865E+012  hours   (1.194E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       2.42e-007       1.6          1000       
   Water     6.71            900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  27.2            8.1e+003     0          
     Persistence Time: 2.49e+003 hr

Click to predict properties on the Chemicalize site


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