ChemSpider 2D Image | N,1-Bis(3,4-dimethylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide | C20H22N4O

N,1-Bis(3,4-dimethylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC20H22N4O
  • Average mass334.415 Da
  • Monoisotopic mass334.179352 Da
  • ChemSpider ID1603516

More details:

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

1H-1,2,3-Triazole-4-carboxamide, N,1-bis(3,4-dimethylphenyl)-5-methyl- [ACD/Index Name]
N,1-Bis(3,4-dimethylphenyl)-5-methyl-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
N,1-Bis(3,4-dimethylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
N,1-Bis(3,4-diméthylphényl)-5-méthyl-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
[866847-94-1] [RN]
1-(3,4-Dimethyl-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid (3,4-dimethyl-phenyl)-amide
866847-94-1 [RN]
BS-5966
MFCD06403717
N-(3,4-dimethylphenyl)[1-(3,4-dimethylphenyl)-5-methyl(1,2,3-triazol-4-yl)]carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02698862 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.615
Molar Refractivity: 100.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 955.95
ACD/KOC (pH 5.5): 4731.42
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 955.74
ACD/KOC (pH 7.4): 4730.39
Polar Surface Area: 60 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 40.5±7.0 dyne/cm
Molar Volume: 286.8±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-011  (Modified Grain method)
    Subcooled liquid VP: 4.95E-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):  0.2457
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.161E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -13.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0718
   Biowin2 (Non-Linear Model)     :   0.9789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0317  (months      )
   Biowin4 (Primary Survey Model) :   3.2280  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1005
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1632
 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):  6.6E-007 Pa (4.95E-009 mm Hg)
  Log Koa (Koawin est  ): 18.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55 
       Octanol/air (Koa) model:  5.38E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.3559 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.999E+004
      Log Koc:  4.954 

 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 = 3.353 (BCF = 2255)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.274E+011  hours   (2.198E+010 days)
    Half-Life from Model Lake : 5.754E+012  hours   (2.397E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       1.92e-006       5            1000       
   Water     5.07            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  26.9            1.3e+004     0          
     Persistence Time: 3.87e+003 hr

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