ChemSpider 2D Image | 1-(2,5-Diphenyl-1,3-oxazol-4-yl)-5-methyl-4-(1-piperidinyl)-2(1H)-pyrimidinone | C25H24N4O2

1-(2,5-Diphenyl-1,3-oxazol-4-yl)-5-methyl-4-(1-piperidinyl)-2(1H)-pyrimidinone

  • Molecular FormulaC25H24N4O2
  • Average mass412.484 Da
  • Monoisotopic mass412.189911 Da
  • ChemSpider ID1268369

More details:

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

1-(2,5-Diphenyl-1,3-oxazol-4-yl)-5-methyl-4-(1-piperidinyl)-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
1-(2,5-Diphenyl-1,3-oxazol-4-yl)-5-methyl-4-(1-piperidinyl)-2(1H)-pyrimidinone [ACD/IUPAC Name]
1-(2,5-Diphényl-1,3-oxazol-4-yl)-5-méthyl-4-(1-pipéridinyl)-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2(1H)-Pyrimidinone, 1-(2,5-diphenyl-4-oxazolyl)-5-methyl-4-(1-piperidinyl)- [ACD/Index Name]
1-(2,5-diphenyl-1,3-oxazol-4-yl)-5-methyl-4-(piperidin-1-yl)pyrimidin-2(1H)-one
1-(2,5-diphenyl-1,3-oxazol-4-yl)-5-methyl-4-piperidin-1-ylpyrimidin-2-one
1-(2,5-Diphenyl-oxazol-4-yl)-5-methyl-4-piperidin-1-yl-1H-pyrimidin-2-one
296793-79-8 [RN]
3-(2,5-diphenyl(1,3-oxazol-4-yl))-5-methyl-6-piperidyl-3-hydropyrimidin-2-one

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

A1928/0081119 [DBID]
ChemDiv1_026006 [DBID]
ZINC01738728 [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: 597.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 314.9±32.9 °C
Index of Refraction: 1.665
Molar Refractivity: 121.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 148.48
ACD/KOC (pH 5.5): 809.18
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 650.78
ACD/KOC (pH 7.4): 3546.54
Polar Surface Area: 62 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 326.1±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-013  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  0.09084
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.454E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -12.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8073
   Biowin2 (Non-Linear Model)     :   0.6791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3316  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2624  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3276
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4350
 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):  2.32E-008 Pa (1.74E-010 mm Hg)
  Log Koa (Koawin est  ): 17.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  129 
       Octanol/air (Koa) model:  6.53E+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 = 159.7579 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  2.713E+007
      Log Koc:  7.434 

 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 = 3.312 (BCF = 2053)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.981E+010  hours   (3.325E+009 days)
    Half-Life from Model Lake : 8.706E+011  hours   (3.628E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       0.000719        1.51         1000       
   Water     7.09            900          1000       
   Soil      67.5            1.8e+003     1000       
   Sediment  25.4            8.1e+003     0          
     Persistence Time: 2.41e+003 hr

Click to predict properties on the Chemicalize site


Advertisement