ChemSpider 2D Image | N-(3-Acetylphenyl)-5-amino-1-(3-chlorophenyl)-1H-1,2,3-triazole-4-carboxamide | C17H14ClN5O2

N-(3-Acetylphenyl)-5-amino-1-(3-chlorophenyl)-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC17H14ClN5O2
  • Average mass355.778 Da
  • Monoisotopic mass355.083588 Da
  • ChemSpider ID20524175

More details:

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

1H-1,2,3-Triazole-4-carboxamide, N-(3-acetylphenyl)-5-amino-1-(3-chlorophenyl)- [ACD/Index Name]
N-(3-Acetylphenyl)-5-amino-1-(3-chlorophenyl)-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
N-(3-Acétylphényl)-5-amino-1-(3-chlorophényl)-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
N-(3-Acetylphenyl)-5-amino-1-(3-chlorphenyl)-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
5-Amino-1-(3-chloro-phenyl)-1H-[1,2,3]triazole-4-carboxylic acid (3-acetyl-phenyl)-amide
951893-50-8 [RN]
N-(3-acetylphenyl)[5-amino-1-(3-chlorophenyl)(1,2,3-triazol-4-yl)]carboxamide
N-(3-acetylphenyl)-5-amino-1-(3-chlorophenyl)triazole-4-carboxamide

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.696
    Molar Refractivity: 94.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 27.07
    ACD/KOC (pH 5.5): 368.98
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.03
    ACD/KOC (pH 7.4): 368.37
    Polar Surface Area: 103 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 58.8±7.0 dyne/cm
    Molar Volume: 245.4±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-013  (Modified Grain method)
    Subcooled liquid VP: 2.69E-010 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):  70.48
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  401.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.536E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -19.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3790
   Biowin2 (Non-Linear Model)     :   0.0235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9947  (months      )
   Biowin4 (Primary Survey Model) :   3.2439  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1873
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6468
 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):  3.59E-008 Pa (2.69E-010 mm Hg)
  Log Koa (Koawin est  ): 21.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  83.6 
       Octanol/air (Koa) model:  1.77E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8185 E-12 cm3/molecule-sec
      Half-Life =     1.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.417 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5675
      Log Koc:  3.754 

 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 = 0.181 (BCF = 1.518)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.872E+018  hours   (7.799E+016 days)
    Half-Life from Model Lake : 2.042E+019  hours   (8.508E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       2.09e-011       32.8         1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

    Click to predict properties on the Chemicalize site


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