ChemSpider 2D Image | N-[7-(4-Methoxyphenyl)-5-phenyl-1,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide | C22H25N5O2

N-[7-(4-Methoxyphenyl)-5-phenyl-1,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide

  • Molecular FormulaC22H25N5O2
  • Average mass391.466 Da
  • Monoisotopic mass391.200836 Da
  • ChemSpider ID4806749

More details:

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

N-[7-(4-Methoxyphenyl)-5-phenyl-1,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamid [German] [ACD/IUPAC Name]
N-[7-(4-Methoxyphenyl)-5-phenyl-1,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide [ACD/IUPAC Name]
N-[7-(4-Méthoxyphényl)-5-phényl-1,5,6,7-tétrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-méthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, 2-methyl-N-[1,5,6,7-tetrahydro-7-(4-methoxyphenyl)-5-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]- [ACD/Index Name]
844854-36-0 [RN]
AC1O1GDI
AGN-PC-0LRBDL
MCULE-1209073239
MolPort-002-611-035
N-[(5S,7R)-7-(4-methoxyphenyl)-5-phenyl-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide
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    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: 1.657
    Molar Refractivity: 111.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 18.00
    ACD/KOC (pH 5.5): 227.49
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.79
    ACD/KOC (pH 7.4): 439.71
    Polar Surface Area: 78 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 303.3±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-015  (Modified Grain method)
    Subcooled liquid VP: 4.52E-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):  12.41
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  255.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.785E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -17.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0313
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2437  (months      )
   Biowin4 (Primary Survey Model) :   3.5704  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4789
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6529
 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):  6.03E-010 Pa (4.52E-012 mm Hg)
  Log Koa (Koawin est  ): 20.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.98E+003 
       Octanol/air (Koa) model:  1.49E+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 = 128.3396 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.383E+006
      Log Koc:  6.141 

 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 = 1.504 (BCF = 31.95)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.967E+016  hours   (1.653E+015 days)
    Half-Life from Model Lake : 4.328E+017  hours   (1.803E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       6.03e-008       2            1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


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