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ChemSpider 2D Image | {1-[3-(4-Fluorophenyl)[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-3-piperidinyl}[4-(2-pyridinyl)-1-piperazinyl]methanone | C26H26FN7O2

{1-[3-(4-Fluorophenyl)[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-3-piperidinyl}[4-(2-pyridinyl)-1-piperazinyl]methanone

  • Molecular FormulaC26H26FN7O2
  • Average mass487.529 Da
  • Monoisotopic mass487.213196 Da
  • ChemSpider ID20379230

More details:






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

{1-[3-(4-Fluorophenyl)[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-3-piperidinyl}[4-(2-pyridinyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
{1-[3-(4-Fluorophényl)[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-3-pipéridinyl}[4-(2-pyridinyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
{1-[3-(4-Fluorphenyl)[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-3-piperidinyl}[4-(2-pyridinyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
Methanone, [1-[3-(4-fluorophenyl)isoxazolo[5,4-d]pyrimidin-4-yl]-3-piperidinyl][4-(2-pyridinyl)-1-piperazinyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 741.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.1±3.0 kJ/mol
Flash Point: 402.0±32.9 °C
Index of Refraction: 1.644
Molar Refractivity: 130.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.63
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 2.33
ACD/KOC (pH 7.4): 31.15
Polar Surface Area: 91 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 361.1±3.0 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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-015  (Modified Grain method)
    Subcooled liquid VP: 3.53E-012 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):  0.3591
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  249.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.861E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -21.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6495
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9368  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7685  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5532
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0200
 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):  4.71E-010 Pa (3.53E-012 mm Hg)
  Log Koa (Koawin est  ): 25.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E+003 
       Octanol/air (Koa) model:  1.91E+013 
   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 = 217.6465 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 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    :  5.251E+006
      Log Koc:  6.720 

 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 = 2.347 (BCF = 222.4)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.504E+020  hours   (1.877E+019 days)
    Half-Life from Model Lake : 4.914E+021  hours   (2.047E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       2.48e-012       1.18         1000       
   Water     4.09            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.58            3.89e+004    0          
     Persistence Time: 8.08e+003 hr




                    

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