ChemSpider 2D Image | 5-Amino-1-(3-chlorophenyl)-1H-1,2,3-triazole-4-carboxamide | C9H8ClN5O

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

  • Molecular FormulaC9H8ClN5O
  • Average mass237.646 Da
  • Monoisotopic mass237.041733 Da
  • ChemSpider ID17483712

More details:

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

1H-1,2,3-Triazole-4-carboxamide, 5-amino-1-(3-chlorophenyl)- [ACD/Index Name]
5-Amino-1-(3-chlorophenyl)-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
5-Amino-1-(3-chlorophényl)-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
5-Amino-1-(3-chlorphenyl)-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
[99849-25-9] [RN]
5-amino-1-(3-chlorophenyl)-1,2,3-triazole-4-carboxamide
5-amino-1-(3-chlorophenyl)-1{H}-1,2,3-triazole-4-carboxamide
5-Amino-1-(3-chloro-phenyl)-1H-[1,2,3]triazole-4-carboxylic acid amide
5-amino-1-(3-chlorophenyl)triazole-4-carboxamide
99849-25-9 [RN]
More...

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 506.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 260.2±32.9 °C
    Index of Refraction: 1.765
    Molar Refractivity: 58.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.63
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.77
    ACD/KOC (pH 5.5): 52.29
    ACD/LogD (pH 7.4): 0.63
    ACD/BCF (pH 7.4): 1.77
    ACD/KOC (pH 7.4): 52.29
    Polar Surface Area: 100 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 75.1±7.0 dyne/cm
    Molar Volume: 140.9±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-009  (Modified Grain method)
    Subcooled liquid VP: 4.39E-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):  761.4
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.565e+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 :   5.88E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.347E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -16.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4284
   Biowin2 (Non-Linear Model)     :   0.1684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2782  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0131
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7936
 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):  5.85E-005 Pa (4.39E-007 mm Hg)
  Log Koa (Koawin est  ): 16.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0513 
       Octanol/air (Koa) model:  1.99E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.649 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4829 E-12 cm3/molecule-sec
      Half-Life =     2.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.727 (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: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.535E+015  hours   (6.396E+013 days)
    Half-Life from Model Lake : 1.675E+016  hours   (6.977E+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       2.89e-011       57.3         1000       
   Water     45.2            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr

    Click to predict properties on the Chemicalize site


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