ChemSpider 2D Image | 1,2,3-triazole-4-amide | C3H4N4O

1,2,3-triazole-4-amide

  • Molecular FormulaC3H4N4O
  • Average mass112.090 Da
  • Monoisotopic mass112.038513 Da
  • ChemSpider ID10572517

More details:

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

1,2,3-triazole-4-amide
1H-1,2,3-Triazol-4-carboxamid [German] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4-carboxamide [ACD/Index Name] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4-carboxamide [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-5-carboxamide
2H-1,2,3-Triazole-4-carboxamide
53897-99-7 [RN]
573714-81-5 [RN]
1H-1,2,3-Triazole-4-Carbothioamide [ACD/Index Name] [ACD/IUPAC Name]
1H-1,2,3Triazole-4-carbothioic acid amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06739017 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 501.8±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 257.3±22.6 °C
    Index of Refraction: 1.626
    Molar Refractivity: 25.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.25
    ACD/LogD (pH 5.5): -1.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.14
    ACD/LogD (pH 7.4): -2.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 85 Å2
    Polarizability: 10.2±0.5 10-24cm3
    Surface Tension: 98.4±3.0 dyne/cm
    Molar Volume: 72.9±3.0 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) =  -0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000187 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):  1.779e+004
       log Kow used: -0.62 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.194E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.62  (KowWin est)
  Log Kaw used:  -10.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9043
   Biowin2 (Non-Linear Model)     :   0.9838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8973  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8914  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5135
   Biowin6 (MITI Non-Linear Model):   0.5734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1728
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0249 Pa (0.000187 mm Hg)
  Log Koa (Koawin est  ): 9.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  0.00233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00433 
       Mackay model           :  0.00953 
       Octanol/air (Koa) model:  0.157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0912 E-12 cm3/molecule-sec
      Half-Life =     5.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    61.378 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00693 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.96
      Log Koc:  1.446 

 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: -0.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.003E+009  hours   (4.179E+007 days)
    Half-Life from Model Lake : 1.094E+010  hours   (4.559E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.46e-005       123          1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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