ChemSpider 2D Image | 1-(3,4-Dimethylphenyl)-5-methyl-N-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxamide | C19H20N4O

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

  • Molecular FormulaC19H20N4O
  • Average mass320.388 Da
  • Monoisotopic mass320.163696 Da
  • ChemSpider ID1609472

More details:






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

1-(3,4-Dimethylphenyl)-5-methyl-N-(4-methylphenyl)-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
1-(3,4-Dimethylphenyl)-5-methyl-N-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
1-(3,4-Diméthylphényl)-5-méthyl-N-(4-méthylphényl)-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4-carboxamide, 1-(3,4-dimethylphenyl)-5-methyl-N-(4-methylphenyl)- [ACD/Index Name]
[1-(3,4-dimethylphenyl)-5-methyl(1,2,3-triazol-4-yl)]-N-(4-methylphenyl)carboxamide
[866872-27-7]
1-(3,4-Dimethyl-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid p-tolylamide
1-(3,4-dimethylphenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
1-(3,4-dimethylphenyl)-5-methyl-N-(p-tolyl)-1H-1,2,3-triazole-4-carboxamide
866872-27-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02713242 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.622
Molar Refractivity: 95.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 415.67
ACD/KOC (pH 5.5): 2606.76
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 415.58
ACD/KOC (pH 7.4): 2606.18
Polar Surface Area: 60 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 42.3±7.0 dyne/cm
Molar Volume: 271.6±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-011  (Modified Grain method)
    Subcooled liquid VP: 9.79E-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):  0.8736
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.808E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -13.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0238
   Biowin2 (Non-Linear Model)     :   0.9695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1375  (months      )
   Biowin4 (Primary Survey Model) :   3.3168  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1090
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8869
 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):  1.31E-006 Pa (9.79E-009 mm Hg)
  Log Koa (Koawin est  ): 17.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3 
       Octanol/air (Koa) model:  1.71E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7052 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.443E+004
      Log Koc:  4.736 

 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 = 2.932 (BCF = 854.5)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.696E+011  hours   (2.373E+010 days)
    Half-Life from Model Lake : 6.213E+012  hours   (2.589E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       1.03e-006       9.61         1000       
   Water     7.11            1.44e+003    1000       
   Soil      81.2            2.88e+003    1000       
   Sediment  11.6            1.3e+004     0          
     Persistence Time: 3.23e+003 hr




                    

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