ChemSpider 2D Image | 2,7-Bis(4-chlorophenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide | C19H15Cl2N5O

2,7-Bis(4-chlorophenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

  • Molecular FormulaC19H15Cl2N5O
  • Average mass400.261 Da
  • Monoisotopic mass399.065369 Da
  • ChemSpider ID4734416

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-6-carboxamide, 2,7-bis(4-chlorophenyl)-1,7-dihydro-5-methyl- [ACD/Index Name]
2,7-Bis(4-chlorophenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide [ACD/IUPAC Name]
2,7-Bis(4-chlorophényl)-5-méthyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide [French] [ACD/IUPAC Name]
2,7-Bis(4-chlorphenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-carboxamid [German] [ACD/IUPAC Name]
2,7-bis(4-chlorophenyl)-5-methyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
2,7-bis(4-chlorophenyl)-5-methyl-4,7,8-trihydro-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: 1.5±0.1 g/cm3
Boiling Point: 576.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.2±32.9 °C
Index of Refraction: 1.736
Molar Refractivity: 104.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 20.71
ACD/KOC (pH 5.5): 178.29
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 126.88
ACD/KOC (pH 7.4): 1092.33
Polar Surface Area: 83 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 59.6±7.0 dyne/cm
Molar Volume: 261.0±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-015  (Modified Grain method)
    Subcooled liquid VP: 3.54E-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):  0.9097
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.877E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -17.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4023
   Biowin2 (Non-Linear Model)     :   0.0177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8472  (months      )
   Biowin4 (Primary Survey Model) :   3.1450  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6563
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3463
 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):  4.72E-010 Pa (3.54E-012 mm Hg)
  Log Koa (Koawin est  ): 21.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.36E+003 
       Octanol/air (Koa) model:  7.57E+008 
   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 = 109.5741 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.171 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  2.078E+006
      Log Koc:  6.318 

 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 = 2.479 (BCF = 301.1)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.095E+016  hours   (4.561E+014 days)
    Half-Life from Model Lake : 1.194E+017  hours   (4.976E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       2.52e-007       1.44         1000       
   Water     8.32            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.42            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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