ChemSpider 2D Image | MFCD01538195 | C24H22N4O2

MFCD01538195

  • Molecular FormulaC24H22N4O2
  • Average mass398.457 Da
  • Monoisotopic mass398.174286 Da
  • ChemSpider ID849877

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

1-(2,5-Diphenyl-1,3-oxazol-4-yl)-4-(1-piperidinyl)-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
1-(2,5-Diphenyl-1,3-oxazol-4-yl)-4-(1-piperidinyl)-2(1H)-pyrimidinone [ACD/IUPAC Name]
1-(2,5-Diphényl-1,3-oxazol-4-yl)-4-(1-pipéridinyl)-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2(1H)-Pyrimidinone, 1-(2,5-diphenyl-4-oxazolyl)-4-(1-piperidinyl)- [ACD/Index Name]
MFCD01538195
1-(2,5-diphenyl-1,3-oxazol-4-yl)-4-(piperidin-1-yl)-1,2-dihydropyrimidin-2-one
1-(2,5-diphenyl-1,3-oxazol-4-yl)-4-(piperidin-1-yl)pyrimidin-2(1H)-one
1-(2,5-diphenyl-1,3-oxazol-4-yl)-4-piperidin-1-ylpyrimidin-2-one
1-(2,5-diphenyloxazol-4-yl)-4-(piperidin-1-yl)pyrimidin-2(1H)-one
3-(2,5-diphenyl(1,3-oxazol-4-yl))-6-piperidyl-3-hydropyrimidin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00625237 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 592.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 311.9±32.9 °C
    Index of Refraction: 1.674
    Molar Refractivity: 116.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 84.11
    ACD/KOC (pH 5.5): 600.12
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 256.92
    ACD/KOC (pH 7.4): 1833.14
    Polar Surface Area: 62 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 53.2±7.0 dyne/cm
    Molar Volume: 310.9±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-012  (Modified Grain method)
    Subcooled liquid VP: 3.28E-010 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):  0.3256
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.013E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -12.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8140
   Biowin2 (Non-Linear Model)     :   0.7208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2801
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4290
 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):  4.37E-008 Pa (3.28E-010 mm Hg)
  Log Koa (Koawin est  ): 17.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68.6 
       Octanol/air (Koa) model:  2.89E+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 = 141.3219 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.908 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1.641E+007
      Log Koc:  7.215 

 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 = 2.891 (BCF = 778.1)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.232E+011  hours   (5.131E+009 days)
    Half-Life from Model Lake : 1.343E+012  hours   (5.598E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.000285        1.8          1000       
   Water     9.55            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  10.3            8.1e+003     0          
     Persistence Time: 2.04e+003 hr

    Click to predict properties on the Chemicalize site


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