ChemSpider 2D Image | 5-{(E)-[4-(Dimethylamino)phenyl]diazenyl}-1,4-dimethyl-1H-1,2,4-triazol-4-ium | C12H17N6

5-{(E)-[4-(Dimethylamino)phenyl]diazenyl}-1,4-dimethyl-1H-1,2,4-triazol-4-ium

  • Molecular FormulaC12H17N6
  • Average mass245.303 Da
  • Monoisotopic mass245.150925 Da
  • ChemSpider ID82681
  • Charge - Charge


More details:






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

1H-1,2,4-Triazolium, 5-[(E)-2-[4-(dimethylamino)phenyl]diazenyl]-1,4-dimethyl- [ACD/Index Name]
5-{(E)-[4-(Dimethylamino)phenyl]diazenyl}-1,4-dimethyl-1H-1,2,4-triazol-4-ium [ACD/IUPAC Name]
5-{(E)-[4-(Dimethylamino)phenyl]diazenyl}-1,4-dimethyl-1H-1,2,4-triazol-4-ium [German] [ACD/IUPAC Name]
5-{(E)-[4-(Diméthylamino)phényl]diazényl}-1,4-diméthyl-1H-1,2,4-triazol-4-ium [French] [ACD/IUPAC Name]
[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)azo]phenyl]-dimethyl-amine
116844-92-9 [RN]
12221-52-2 [RN]
1H-1,2,4-Triazolium, 5-((4-(dimethylamino)phenyl)azo)-1,4-dimethyl-
4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)azo]-N,N-dimethylaniline
4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)azo]-N,N-dimethyl-aniline
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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: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#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: 50 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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-006  (Modified Grain method)
    Subcooled liquid VP: 8.13E-005 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):  53.52
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4386.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.282E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -5.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1842
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1041  (months      )
   Biowin4 (Primary Survey Model) :   3.1545  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1026
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0342
 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):  0.0108 Pa (8.13E-005 mm Hg)
  Log Koa (Koawin est  ): 8.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000277 
       Octanol/air (Koa) model:  8.47E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0099 
       Mackay model           :  0.0217 
       Octanol/air (Koa) model:  0.00673 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.3961 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1349
      Log Koc:  3.130 

 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: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.03E+004  hours   (1263 days)
    Half-Life from Model Lake : 3.307E+005  hours   (1.378E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.53  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.0437          1.72         1000       
   Water     17.7            1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  0.196           1.3e+004     0          
     Persistence Time: 1.56e+003 hr




                    

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