ChemSpider 2D Image | 7-(3,4-Dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide | C24H27N5O4

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

  • Molecular FormulaC24H27N5O4
  • Average mass449.502 Da
  • Monoisotopic mass449.206299 Da
  • ChemSpider ID4785359

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-6-carboxamide, 7-(3,4-dimethoxyphenyl)-1,7-dihydro-2-(3-hydroxypropyl)-5-methyl-N-phenyl- [ACD/Index Name]
7-(3,4-Dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-carboxamid [German] [ACD/IUPAC Name]
7-(3,4-Dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide [ACD/IUPAC Name]
7-(3,4-Diméthoxyphényl)-2-(3-hydroxypropyl)-5-méthyl-N-phényl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide [French] [ACD/IUPAC Name]
[7-(3,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl(4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-6-yl)]-N-benzamide
537699-19-7 [RN]
7-(3,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
7-(3,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
7-(3,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
MFCD03545546

    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: 1.646
    Molar Refractivity: 123.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): -0.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.87
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 4.90
    ACD/KOC (pH 7.4): 87.93
    Polar Surface Area: 108 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 50.1±7.0 dyne/cm
    Molar Volume: 339.1±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  734.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-021  (Modified Grain method)
    Subcooled liquid VP: 6.99E-018 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):  3.753
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  426.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.885E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -22.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2943
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2173  (months      )
   Biowin4 (Primary Survey Model) :   3.6932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1144
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0841
 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):  9.32E-016 Pa (6.99E-018 mm Hg)
  Log Koa (Koawin est  ): 25.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E+009 
       Octanol/air (Koa) model:  1.68E+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 = 199.7127 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.643 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    :  1.213E+004
      Log Koc:  4.084 

 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 = 0.996 (BCF = 9.907)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  4E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.103E+021  hours   (1.293E+020 days)
    Half-Life from Model Lake : 3.385E+022  hours   (1.411E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       6.73e-007       0.785        1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.296           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

    Click to predict properties on the Chemicalize site


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