ChemSpider 2D Image | Cyclohexyl 7-(4-fluorophenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate | C19H21FN4O2

Cyclohexyl 7-(4-fluorophenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

  • Molecular FormulaC19H21FN4O2
  • Average mass356.394 Da
  • Monoisotopic mass356.164856 Da
  • ChemSpider ID4700476

More details:






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

[1,2,4]Triazolo[1,5-a]pyrimidine-6-carboxylic acid, 7-(4-fluorophenyl)-1,7-dihydro-5-methyl-, cyclohexyl ester [ACD/Index Name]
[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid, 7-(4-fluorophenyl)-4,7-dihydro-5-methyl-, cyclohexyl ester
7-(4-Fluorophényl)-5-méthyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate de cyclohexyle [French] [ACD/IUPAC Name]
Cyclohexyl 7-(4-fluorophenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate [ACD/IUPAC Name]
cyclohexyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
Cyclohexyl-7-(4-fluorphenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]
686749-62-2 [RN]
cyclohexyl 7-(4-fluorophenyl)-5-methyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
cyclohexyl 7-(4-fluorophenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 464.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 234.9±31.5 °C
    Index of Refraction: 1.667
    Molar Refractivity: 95.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 17.43
    ACD/KOC (pH 5.5): 146.57
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 134.30
    ACD/KOC (pH 7.4): 1129.53
    Polar Surface Area: 66 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 50.4±7.0 dyne/cm
    Molar Volume: 255.1±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) =  4.47
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  528.07  (Adapted Stein & Brown method)
        Melting Pt (deg C):  225.71  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.74E-011  (Modified Grain method)
        Subcooled liquid VP: 5.31E-009 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):  0.8637
           log Kow used: 4.47 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  715.44 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.06E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.031E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.47  (KowWin est)
      Log Kaw used:  -11.482  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.952
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.0579
       Biowin2 (Non-Linear Model)     :   0.0002
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1448  (months      )
       Biowin4 (Primary Survey Model) :   3.5760  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2130
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0586
     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):  7.08E-007 Pa (5.31E-009 mm Hg)
      Log Koa (Koawin est  ): 15.952
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.24 
           Octanol/air (Koa) model:  2.2E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.994 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 130.5253 E-12 cm3/molecule-sec
          Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.983 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.720 Hrs
       Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.55E+005
          Log Koc:  5.658 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.874E-004  L/mol-sec
      Kb Half-Life at pH 8:      45.060  years  
      Kb Half-Life at pH 7:     450.601  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.742 (BCF = 551.5)
           log Kow used: 4.47 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.371E+010  hours   (5.714E+008 days)
        Half-Life from Model Lake : 1.496E+011  hours   (6.233E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              54.44  percent
        Total biodegradation:        0.51  percent
        Total sludge adsorption:    53.93  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       8.9e-005        1.29         1000       
       Water     7.75            1.44e+003    1000       
       Soil      85.1            2.88e+003    1000       
       Sediment  7.14            1.3e+004     0          
         Persistence Time: 3.07e+003 hr
    
    
    
    
                        

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