ChemSpider 2D Image | 2-[3-(4-Fluorophenyl)-7-oxo-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide | C20H17FN6O2

2-[3-(4-Fluorophenyl)-7-oxo-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide

  • Molecular FormulaC20H17FN6O2
  • Average mass392.386 Da
  • Monoisotopic mass392.139709 Da
  • ChemSpider ID5498306

More details:

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

2-[3-(4-Fluorophenyl)-7-oxo-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide [ACD/IUPAC Name]
2-[3-(4-Fluorophényl)-7-oxo-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]-N-(2-phényléthyl)acétamide [French] [ACD/IUPAC Name]
2-[3-(4-Fluorphenyl)-7-oxo-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamid [German] [ACD/IUPAC Name]
6H-1,2,3-Triazolo[4,5-d]pyrimidine-6-acetamide, 3-(4-fluorophenyl)-3,7-dihydro-7-oxo-N-(2-phenylethyl)- [ACD/Index Name]
2-(3-(4-fluorophenyl)-7-oxo-3H-[1,2,3]triazolo[4,5-d]pyrimidin-6(7H)-yl)-N-phenethylacetamide
2-[3-(4-fluorophenyl)-7-oxo-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide
2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide
892480-64-7 [RN]

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

ZINC04266789 [DBID]

    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: 1.689
    Molar Refractivity: 106.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 1.47
    ACD/BCF (pH 5.5): 7.75
    ACD/KOC (pH 5.5): 150.76
    ACD/LogD (pH 7.4): 1.47
    ACD/BCF (pH 7.4): 7.75
    ACD/KOC (pH 7.4): 150.76
    Polar Surface Area: 92 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 57.5±7.0 dyne/cm
    Molar Volume: 278.2±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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-014  (Modified Grain method)
    Subcooled liquid VP: 1.62E-011 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):  88.47
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.862E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -16.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3538
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7638  (months      )
   Biowin4 (Primary Survey Model) :   3.6423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0551
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9707
 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):  2.16E-009 Pa (1.62E-011 mm Hg)
  Log Koa (Koawin est  ): 16.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E+003 
       Octanol/air (Koa) model:  1.17E+004 
   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 =  43.8750 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.925 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    :  5.55E+005
      Log Koc:  5.744 

 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: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.084E+015  hours   (4.516E+013 days)
    Half-Life from Model Lake : 1.182E+016  hours   (4.927E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.27e-006       5.85         1000       
   Water     48              1.44e+003    1000       
   Soil      51.9            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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