ChemSpider 2D Image | 5-{[7-(4-Fluorophenyl)-5-phenyl-1,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino}-5-oxopentanoic acid | C22H22FN5O3

5-{[7-(4-Fluorophenyl)-5-phenyl-1,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino}-5-oxopentanoic acid

  • Molecular FormulaC22H22FN5O3
  • Average mass423.440 Da
  • Monoisotopic mass423.170654 Da
  • ChemSpider ID4764626

More details:

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

5-{[7-(4-Fluorophenyl)-5-phenyl-1,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino}-5-oxopentanoic acid [ACD/IUPAC Name]
5-{[7-(4-Fluorphenyl)-5-phenyl-1,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino}-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-{[7-(4-fluorophényl)-5-phényl-1,5,6,7-tétrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino}-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[[7-(4-fluorophenyl)-1,5,6,7-tetrahydro-5-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxo- [ACD/Index Name]
5-[[7-(4-fluorophenyl)-5-phenyl-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-5-oxopentanoic acid
5-{[7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino}-5-oxopentanoic acid
847036-52-6 [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: 1.681
    Molar Refractivity: 112.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.18
    ACD/LogD (pH 5.5): 0.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.45
    ACD/LogD (pH 7.4): -1.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 106 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 56.8±7.0 dyne/cm
    Molar Volume: 296.8±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-017  (Modified Grain method)
    Subcooled liquid VP: 9.43E-014 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):  23.29
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2804.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.419E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -21.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1469
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1889  (months      )
   Biowin4 (Primary Survey Model) :   3.8462  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3730
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1616
 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):  1.26E-011 Pa (9.43E-014 mm Hg)
  Log Koa (Koawin est  ): 24.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E+005 
       Octanol/air (Koa) model:  2.86E+011 
   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 = 108.7796 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.180 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.429E+005
      Log Koc:  5.535 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.815E+020  hours   (1.173E+019 days)
    Half-Life from Model Lake : 3.071E+021  hours   (1.28E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       6.07e-010       2.36         1000       
   Water     17.3            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 2.2e+003 hr

    Click to predict properties on the Chemicalize site


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