ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-5-methyl-N,7-di(3-pyridinyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide | C25H23N7O3

2-(3,4-Dimethoxyphenyl)-5-methyl-N,7-di(3-pyridinyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

  • Molecular FormulaC25H23N7O3
  • Average mass469.495 Da
  • Monoisotopic mass469.186249 Da
  • ChemSpider ID20206945

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-6-carboxamide, 2-(3,4-dimethoxyphenyl)-4,7-dihydro-5-methyl-N,7-di-3-pyridinyl- [ACD/Index Name]
2-(3,4-Dimethoxyphenyl)-5-methyl-N,7-di(3-pyridinyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-carboxamid [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-5-methyl-N,7-di(3-pyridinyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-5-méthyl-N,7-di(3-pyridinyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.696
Molar Refractivity: 130.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 111.90
ACD/KOC (pH 5.5): 960.73
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 137.27
ACD/KOC (pH 7.4): 1178.51
Polar Surface Area: 116 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 54.4±7.0 dyne/cm
Molar Volume: 338.7±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-016  (Modified Grain method)
    Subcooled liquid VP: 1.68E-013 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):  76.57
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.682E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -23.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4551
   Biowin2 (Non-Linear Model)     :   0.1606
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4279  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3104
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3732
 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):  2.24E-011 Pa (1.68E-013 mm Hg)
  Log Koa (Koawin est  ): 26.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+005 
       Octanol/air (Koa) model:  6.58E+013 
   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 =  68.2224 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.881 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    :  5.112E+006
      Log Koc:  6.709 

 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 = 1.523 (BCF = 33.35)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.792E+022  hours   (7.466E+020 days)
    Half-Life from Model Lake : 1.955E+023  hours   (8.145E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       1.96e-012       1.87         1000       
   Water     7.65            4.32e+003    1000       
   Soil      92.2            8.64e+003    1000       
   Sediment  0.164           3.89e+004    0          
     Persistence Time: 6.14e+003 hr

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