ChemSpider 2D Image | 5,7-Dimethyl-N-[3-(trifluoromethyl)benzyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide | C16H14F3N5O

5,7-Dimethyl-N-[3-(trifluoromethyl)benzyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

  • Molecular FormulaC16H14F3N5O
  • Average mass349.310 Da
  • Monoisotopic mass349.115051 Da
  • ChemSpider ID1898351

More details:






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

[1,2,4]Triazolo[1,5-a]pyrimidine-2-carboxamide, 5,7-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]- [ACD/Index Name]
5,7-Dimethyl-N-[3-(trifluormethyl)benzyl][1,2,4]triazolo[1,5-a]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
5,7-Dimethyl-N-[3-(trifluoromethyl)benzyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide [ACD/IUPAC Name]
5,7-Diméthyl-N-[3-(trifluorométhyl)benzyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]

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

ZINC03431169 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.618
Molar Refractivity: 85.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.23
ACD/KOC (pH 5.5): 297.99
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 8.36
ACD/KOC (pH 7.4): 123.13
Polar Surface Area: 72 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 243.8±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-010  (Modified Grain method)
    Subcooled liquid VP: 5.65E-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):  6.009
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  307.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.125E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -12.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3803
   Biowin2 (Non-Linear Model)     :   0.0224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7104  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1377  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0800
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9598
 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):  7.53E-006 Pa (5.65E-008 mm Hg)
  Log Koa (Koawin est  ): 16.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.398 
       Octanol/air (Koa) model:  6.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8183 E-12 cm3/molecule-sec
      Half-Life =     1.569 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.754E+004
      Log Koc:  4.575 

 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 = 2.021 (BCF = 104.8)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.735E+011  hours   (1.556E+010 days)
    Half-Life from Model Lake : 4.074E+012  hours   (1.698E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       1.17e-007       37.7         1000       
   Water     4.74            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.561           3.89e+004    0          
     Persistence Time: 7.62e+003 hr




                    

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