ChemSpider 2D Image | N-(2,4-Dimethylphenyl)-5-methyl-7-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide | C21H21N5O

N-(2,4-Dimethylphenyl)-5-methyl-7-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

  • Molecular FormulaC21H21N5O
  • Average mass359.424 Da
  • Monoisotopic mass359.174622 Da
  • ChemSpider ID4672940

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-6-carboxamide, N-(2,4-dimethylphenyl)-1,7-dihydro-5-methyl-7-phenyl- [ACD/Index Name]
[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide, N-(2,4-dimethylphenyl)-4,7-dihydro-5-methyl-7-phenyl-
N-(2,4-Dimethylphenyl)-5-methyl-7-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-carboxamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethylphenyl)-5-methyl-7-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide [ACD/IUPAC Name]
N-(2,4-Diméthylphényl)-5-méthyl-7-phényl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide [French] [ACD/IUPAC Name]
5-Methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid (2,4-dimethyl-phenyl)-amide
713500-48-2 [RN]
N-(2,4-dimethylphenyl)-5-methyl-7-phenyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
N-(2,4-dimethylphenyl)-5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

    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: 1.676
    Molar Refractivity: 105.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 13.35
    ACD/KOC (pH 5.5): 110.75
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 135.14
    ACD/KOC (pH 7.4): 1120.96
    Polar Surface Area: 69 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 280.8±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-014  (Modified Grain method)
    Subcooled liquid VP: 9.83E-012 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):  8.979
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  194.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.112E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -16.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0240
   Biowin2 (Non-Linear Model)     :   0.9721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2230  (months      )
   Biowin4 (Primary Survey Model) :   3.4024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4518
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0276
 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-009 Pa (9.83E-012 mm Hg)
  Log Koa (Koawin est  ): 19.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E+003 
       Octanol/air (Koa) model:  6.7E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.8260 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.694 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.95E+005
      Log Koc:  5.290 

 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 = 1.808 (BCF = 64.29)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.81E+014  hours   (2.837E+013 days)
    Half-Life from Model Lake : 7.429E+015  hours   (3.095E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       1.41e-006       0.822        1000       
   Water     9.75            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.459           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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