ChemSpider 2D Image | 5-Amino-1-(3-methylphenyl)-1H-1,2,3-triazole-4-carboxamide | C10H11N5O

5-Amino-1-(3-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC10H11N5O
  • Average mass217.227 Da
  • Monoisotopic mass217.096359 Da
  • ChemSpider ID3316104

More details:

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

1H-1,2,3-Triazole-4-carboxamide, 5-amino-1-(3-methylphenyl)- [ACD/Index Name]
5-Amino-1-(3-methylphenyl)-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
5-Amino-1-(3-methylphenyl)-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
5-Amino-1-(3-méthylphényl)-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
[103274-40-4] [RN]
103274-40-4 [RN]
5-amino-1-(3-methylphenyl)triazole-4-carboxamide
5-Amino-1-m-tolyl-1H-[1,2,3]triazole-4-carboxylic acid amide
BS-4250
MFCD16653073 [MDL number]

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

EU-0060851 [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: 485.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 247.3±31.5 °C
    Index of Refraction: 1.722
    Molar Refractivity: 58.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.50
    ACD/LogD (pH 5.5): 0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 32.46
    ACD/LogD (pH 7.4): 0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 32.46
    Polar Surface Area: 100 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 65.1±7.0 dyne/cm
    Molar Volume: 146.8±7.0 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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-008  (Modified Grain method)
    Subcooled liquid VP: 6.58E-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):  1186
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1229e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.75E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.229E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -16.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6752
   Biowin2 (Non-Linear Model)     :   0.7834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4551  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5628  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1091
   Biowin6 (MITI Non-Linear Model):   0.0356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7631
 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):  8.77E-005 Pa (6.58E-007 mm Hg)
  Log Koa (Koawin est  ): 16.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0342 
       Octanol/air (Koa) model:  1.09E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.553 
       Mackay model           :  0.732 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0790 E-12 cm3/molecule-sec
      Half-Life =     0.965 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.642 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  482.4
      Log Koc:  2.683 

 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: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  8.75E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.862E+014  hours   (4.109E+013 days)
    Half-Life from Model Lake : 1.076E+016  hours   (4.483E+014 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       3.25e-011       23.2         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr

    Click to predict properties on the Chemicalize site


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