ChemSpider 2D Image | 1-(3,4-Dimethylphenyl)-N-(2-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide | C18H17FN4O

1-(3,4-Dimethylphenyl)-N-(2-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC18H17FN4O
  • Average mass324.352 Da
  • Monoisotopic mass324.138641 Da
  • ChemSpider ID7440727

More details:

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

1-(3,4-Dimethylphenyl)-N-(2-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
1-(3,4-Diméthylphényl)-N-(2-fluorophényl)-5-méthyl-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
1-(3,4-Dimethylphenyl)-N-(2-fluorphenyl)-5-methyl-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4-carboxamide, 1-(3,4-dimethylphenyl)-N-(2-fluorophenyl)-5-methyl- [ACD/Index Name]
[1-(3,4-dimethylphenyl)-5-methyl(1,2,3-triazol-4-yl)]-N-(2-fluorophenyl)carboxamide
1-(3,4-Dimethyl-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid (2-fluoro-phenyl)-amide
1-(3,4-dimethylphenyl)-N-(2-fluorophenyl)-5-methyltriazole-4-carboxamide
904812-45-9 [RN]

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

ZINC08021741 [DBID]

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: 1.620
Molar Refractivity: 91.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.89
ACD/KOC (pH 5.5): 891.84
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.62
ACD/KOC (pH 7.4): 889.20
Polar Surface Area: 60 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 42.4±7.0 dyne/cm
Molar Volume: 259.3±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-010  (Modified Grain method)
    Subcooled liquid VP: 2.25E-008 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):  4.957
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3845 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.877E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -13.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1573
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7967  (months      )
   Biowin4 (Primary Survey Model) :   3.3931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0731
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5151
 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):  3E-006 Pa (2.25E-008 mm Hg)
  Log Koa (Koawin est  ): 16.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1 
       Octanol/air (Koa) model:  2E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5393 E-12 cm3/molecule-sec
      Half-Life =     0.688 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.556E+004
      Log Koc:  4.745 

 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 = 2.231 (BCF = 170.1)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.435E+011  hours   (2.265E+010 days)
    Half-Life from Model Lake : 5.929E+012  hours   (2.471E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       5.18e-007       16.5         1000       
   Water     8.73            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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