ChemSpider 2D Image | 2-(3-Hydroxypropyl)-7-(3-methoxyphenyl)-5-methyl-N-(3-pyridinyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide | C22H24N6O3

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

  • Molecular FormulaC22H24N6O3
  • Average mass420.464 Da
  • Monoisotopic mass420.190979 Da
  • ChemSpider ID4700751

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)-7-(3-methoxyphenyl)-5-methyl-N-3-pyridinyl- [ACD/Index Name]
2-(3-Hydroxypropyl)-7-(3-methoxyphenyl)-5-methyl-N-(3-pyridinyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-carboxamid [German] [ACD/IUPAC Name]
2-(3-Hydroxypropyl)-7-(3-methoxyphenyl)-5-methyl-N-(3-pyridinyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide [ACD/IUPAC Name]
2-(3-Hydroxypropyl)-7-(3-méthoxyphényl)-5-méthyl-N-(3-pyridinyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide [French] [ACD/IUPAC Name]
2-(3-hydroxypropyl)-7-(3-methoxyphenyl)-5-methyl-N-(3-pyridinyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
[2-(3-hydroxypropyl)-7-(3-methoxyphenyl)-5-methyl(4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-6-yl)]-N-(3-pyridyl)carboxamide
2-(3-hydroxypropyl)-7-(3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
537698-92-3 [RN]

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: 1.680
Molar Refractivity: 115.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.92
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.68
ACD/KOC (pH 7.4): 44.82
Polar Surface Area: 111 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 306.1±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  716.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-020  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  8.329
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5487e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.86E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.036E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -24.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8936
   Biowin2 (Non-Linear Model)     :   0.8111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1034  (months      )
   Biowin4 (Primary Survey Model) :   3.6344  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2572
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4085
 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):  3.64E-015 Pa (2.73E-017 mm Hg)
  Log Koa (Koawin est  ): 27.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E+008 
       Octanol/air (Koa) model:  4.8E+014 
   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 = 171.2068 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.750 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    :  1.669E+004
      Log Koc:  4.223 

 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 = 0.848 (BCF = 7.051)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  8.86E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.355E+023  hours   (5.646E+021 days)
    Half-Life from Model Lake : 1.478E+024  hours   (6.159E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       3.73e-009       0.86         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.204           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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