ChemSpider 2D Image | 2-(3-Hydroxypropyl)-5-methyl-N-(2-methylphenyl)-7-(3-methylphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide | C24H27N5O2

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

  • Molecular FormulaC24H27N5O2
  • Average mass417.504 Da
  • Monoisotopic mass417.216461 Da
  • ChemSpider ID4780236

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-6-carboxamide, 1,7-dihydro-2-(3-hydroxypropyl)-5-methyl-N-(2-methylphenyl)-7-(3-methylphenyl)- [ACD/Index Name]
2-(3-Hydroxypropyl)-5-methyl-N-(2-methylphenyl)-7-(3-methylphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-carboxamid [German] [ACD/IUPAC Name]
2-(3-Hydroxypropyl)-5-methyl-N-(2-methylphenyl)-7-(3-methylphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide [ACD/IUPAC Name]
2-(3-Hydroxypropyl)-5-méthyl-N-(2-méthylphényl)-7-(3-méthylphényl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide [French] [ACD/IUPAC Name]
[2-(3-hydroxypropyl)-5-methyl-7-(3-methylphenyl)(4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-6-yl)]-N-(2-methylphenyl)carboxamide
2-(3-hydroxypropyl)-5-methyl-N-(2-methylphenyl)-7-(3-methylphenyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
2-(3-hydroxypropyl)-5-methyl-N-(2-methylphenyl)-7-(3-methylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
691370-71-5 [RN]
AC1O0GAK
AGN-PC-0LS7YQ
More...

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

AP-906/42126967 [DBID]

    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: 1.659
    Molar Refractivity: 120.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 1.02
    ACD/BCF (pH 5.5): 1.40
    ACD/KOC (pH 5.5): 14.94
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 31.79
    ACD/KOC (pH 7.4): 338.84
    Polar Surface Area: 89 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 326.2±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  710.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-020  (Modified Grain method)
    Subcooled liquid VP: 4.25E-017 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):  1.043
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  159.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.380E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -20.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0270
   Biowin2 (Non-Linear Model)     :   0.8853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2326  (months      )
   Biowin4 (Primary Survey Model) :   3.4432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3276
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0745
 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):  5.67E-015 Pa (4.25E-017 mm Hg)
  Log Koa (Koawin est  ): 24.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.29E+008 
       Octanol/air (Koa) model:  3.67E+011 
   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 = 175.9060 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.730 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    :  6.28E+004
      Log Koc:  4.798 

 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 = 1.678 (BCF = 47.68)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.607E+018  hours   (3.586E+017 days)
    Half-Life from Model Lake : 9.389E+019  hours   (3.912E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       3.32e-005       0.846        1000       
   Water     8.59            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.17            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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