ChemSpider 2D Image | 5-Amino-N-(4-ethylphenyl)-1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide | C19H18F3N5O

5-Amino-N-(4-ethylphenyl)-1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC19H18F3N5O
  • Average mass389.374 Da
  • Monoisotopic mass389.146332 Da
  • ChemSpider ID13138652

More details:

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

1H-1,2,3-Triazole-4-carboxamide, 5-amino-N-(4-ethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]- [ACD/Index Name]
5-Amino-N-(4-ethylphenyl)-1-[3-(trifluormethyl)benzyl]-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
5-Amino-N-(4-ethylphenyl)-1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
5-Amino-N-(4-éthylphényl)-1-[3-(trifluorométhyl)benzyl]-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
5-Amino-1-(3-trifluoromethyl-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid (4-ethyl-phenyl)-amide
5-amino-N-(4-ethylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
901873-39-0 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.606
    Molar Refractivity: 98.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 116.13
    ACD/KOC (pH 5.5): 1046.42
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 115.96
    ACD/KOC (pH 7.4): 1044.88
    Polar Surface Area: 86 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 44.9±7.0 dyne/cm
    Molar Volume: 285.0±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-011  (Modified Grain method)
    Subcooled liquid VP: 1.96E-009 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):  0.619
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.187E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -12.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0728
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5617  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0401  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4704
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9817
 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):  2.61E-007 Pa (1.96E-009 mm Hg)
  Log Koa (Koawin est  ): 17.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.5 
       Octanol/air (Koa) model:  5.71E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9957 E-12 cm3/molecule-sec
      Half-Life =     0.594 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.132 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.064E+005
      Log Koc:  5.704 

 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 = 2.690 (BCF = 490)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.376E+011  hours   (1.823E+010 days)
    Half-Life from Model Lake : 4.774E+012  hours   (1.989E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       2.98e-006       14.3         1000       
   Water     3.68            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  4.38            3.89e+004    0          
     Persistence Time: 8.47e+003 hr

    Click to predict properties on the Chemicalize site


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