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ChemSpider 2D Image | 3-(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(5-methyl-2-pyridinyl)propanamide | C16H18N6O

3-(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(5-methyl-2-pyridinyl)propanamide

  • Molecular FormulaC16H18N6O
  • Average mass310.354 Da
  • Monoisotopic mass310.154205 Da
  • ChemSpider ID2492243

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-6-propanamide, 5,7-dimethyl-N-(5-methyl-2-pyridinyl)- [ACD/Index Name]
3-(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(5-methyl-2-pyridinyl)propanamid [German] [ACD/IUPAC Name]
3-(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(5-methyl-2-pyridinyl)propanamide [ACD/IUPAC Name]
3-(5,7-Diméthyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(5-méthyl-2-pyridinyl)propanamide [French] [ACD/IUPAC Name]
3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(5-methylpyridin-2-yl)propanamide

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

MLS000089624 [DBID]
SMR000027972 [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: 1.679
Molar Refractivity: 88.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.33
ACD/KOC (pH 5.5): 196.65
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.58
ACD/KOC (pH 7.4): 200.89
Polar Surface Area: 85 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 233.7±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-010  (Modified Grain method)
    Subcooled liquid VP: 1.3E-008 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):  132
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1351.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.465E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -16.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8741
   Biowin2 (Non-Linear Model)     :   0.8769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9455  (months      )
   Biowin4 (Primary Survey Model) :   3.3125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0329
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6836
 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):  1.73E-006 Pa (1.3E-008 mm Hg)
  Log Koa (Koawin est  ): 18.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73 
       Octanol/air (Koa) model:  1.24E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3686 E-12 cm3/molecule-sec
      Half-Life =     0.800 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8735
      Log Koc:  3.941 

 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 = 1.020 (BCF = 10.47)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.255E+015  hours   (5.228E+013 days)
    Half-Life from Model Lake : 1.369E+016  hours   (5.704E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       5.23e-010       19.2         1000       
   Water     18.6            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.12e+003 hr

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