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ChemSpider 2D Image | MFCD01794790 | C18H15FN4

MFCD01794790

  • Molecular FormulaC18H15FN4
  • Average mass306.337 Da
  • Monoisotopic mass306.128082 Da
  • ChemSpider ID4731861

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine, 5-(4-fluorophenyl)-1,7-dihydro-7-(4-methylphenyl)- [ACD/Index Name]
[1,2,4]Triazolo[1,5-a]pyrimidine, 5-(4-fluorophenyl)-4,7-dihydro-7-(4-methylphenyl)-
5-(4-Fluorophenyl)-7-(4-methylphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
5-(4-Fluorophényl)-7-(4-méthylphényl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
5(4-FLUOROPHENYL)-7-(4-METHYLPHENYL)-4,7-DIHYDRO(1,2,4)TRIAZOLO(1,5-A)PYRIMIDINE
5-(4-Fluorphenyl)-7-(4-methylphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
MFCD01794790
324581-03-5 [RN]
5-(4-fluorophenyl)-7-(4-methylphenyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
5-(4-fluorophenyl)-7-(4-methylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 449.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±3.0 kJ/mol
    Flash Point: 225.6±31.5 °C
    Index of Refraction: 1.672
    Molar Refractivity: 88.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 3.89
    ACD/KOC (pH 5.5): 34.85
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 77.74
    ACD/KOC (pH 7.4): 696.29
    Polar Surface Area: 40 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 47.1±7.0 dyne/cm
    Molar Volume: 235.2±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-010  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  2.101
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.084E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -10.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1536
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0404  (months      )
   Biowin4 (Primary Survey Model) :   3.3507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4388
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3001
 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):  3.52E-006 Pa (2.64E-008 mm Hg)
  Log Koa (Koawin est  ): 14.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.852 
       Octanol/air (Koa) model:  151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.2866 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.837 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): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.614E+006
      Log Koc:  6.208 

 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 = 2.663 (BCF = 459.9)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  9.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.098E+009  hours   (4.576E+007 days)
    Half-Life from Model Lake : 1.198E+010  hours   (4.993E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.0002          0.915        1000       
   Water     7.97            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.81            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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