ChemSpider 2D Image | Ethyl 3-({[1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]carbonyl}amino)benzoate | C19H17FN4O3

Ethyl 3-({[1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]carbonyl}amino)benzoate

  • Molecular FormulaC19H17FN4O3
  • Average mass368.362 Da
  • Monoisotopic mass368.128479 Da
  • ChemSpider ID17582697

More details:

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

3-({[1-(4-Fluorophényl)-5-méthyl-1H-1,2,3-triazol-4-yl]carbonyl}amino)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[[1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]carbonyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 3-({[1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]carbonyl}amino)benzoate [ACD/IUPAC Name]
Ethyl-3-({[1-(4-fluorphenyl)-5-methyl-1H-1,2,3-triazol-4-yl]carbonyl}amino)benzoat [German] [ACD/IUPAC Name]
924818-83-7 [RN]
ethyl 3-[[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]benzoate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.619
    Molar Refractivity: 98.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 51.94
    ACD/KOC (pH 5.5): 588.29
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.90
    ACD/KOC (pH 7.4): 587.84
    Polar Surface Area: 86 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 46.9±7.0 dyne/cm
    Molar Volume: 280.0±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-011  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  1.851
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.823E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -15.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2012
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9893  (months      )
   Biowin4 (Primary Survey Model) :   3.6956  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2610
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7487
 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):  3.28E-007 Pa (2.46E-009 mm Hg)
  Log Koa (Koawin est  ): 19.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15 
       Octanol/air (Koa) model:  4.42E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4487 E-12 cm3/molecule-sec
      Half-Life =     1.659 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.903 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    :  1.757E+004
      Log Koc:  4.245 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.094E-001  L/mol-sec
  Kb Half-Life at pH 8:      73.330  days   
  Kb Half-Life at pH 7:       2.008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.377 (BCF = 238.4)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.263E+013  hours   (3.443E+012 days)
    Half-Life from Model Lake : 9.014E+014  hours   (3.756E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       3.53e-008       39.8         1000       
   Water     8.49            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.55            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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