ChemSpider 2D Image | 4-Anilino-1-(2,5-diphenyl-1,3-oxazol-4-yl)-2(1H)-pyrimidinone | C25H18N4O2

4-Anilino-1-(2,5-diphenyl-1,3-oxazol-4-yl)-2(1H)-pyrimidinone

  • Molecular FormulaC25H18N4O2
  • Average mass406.436 Da
  • Monoisotopic mass406.142975 Da
  • ChemSpider ID2720779

More details:

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

2(1H)-Pyrimidinone, 1-(2,5-diphenyl-4-oxazolyl)-4-(phenylamino)- [ACD/Index Name]
4-Anilino-1-(2,5-diphenyl-1,3-oxazol-4-yl)-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Anilino-1-(2,5-diphenyl-1,3-oxazol-4-yl)-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Anilino-1-(2,5-diphényl-1,3-oxazol-4-yl)-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
1-(2,5-diphenyl-1,3-oxazol-4-yl)-4-(phenylamino)-1,2-dihydropyrimidin-2-one
1-(2,5-diphenyloxazol-4-yl)-4-(phenylamino)pyrimidin-2(1H)-one
304865-14-3 [RN]
4-ANILINO-1-(2,5-DIPHENYL-1,3-OXAZOL-4-YL)PYRIMIDIN-2-ONE
MFCD01912593

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 611.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 323.5±34.3 °C
    Index of Refraction: 1.674
    Molar Refractivity: 120.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 820.88
    ACD/KOC (pH 5.5): 4228.56
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 830.44
    ACD/KOC (pH 7.4): 4277.83
    Polar Surface Area: 71 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 52.5±7.0 dyne/cm
    Molar Volume: 320.9±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-013  (Modified Grain method)
    Subcooled liquid VP: 7.03E-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):  0.1871
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.460E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -13.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7046
   Biowin2 (Non-Linear Model)     :   0.6742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2321  (months      )
   Biowin4 (Primary Survey Model) :   3.1676  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5191
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3657
 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):  9.37E-009 Pa (7.03E-011 mm Hg)
  Log Koa (Koawin est  ): 18.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  320 
       Octanol/air (Koa) model:  4.44E+005 
   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 =  92.3727 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.390 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    :  5.253E+007
      Log Koc:  7.720 

 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 = 3.063 (BCF = 1157)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.124E+012  hours   (4.684E+010 days)
    Half-Life from Model Lake : 1.226E+013  hours   (5.11E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       9.51e-005       2.73         1000       
   Water     6.57            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  15.7            1.3e+004     0          
     Persistence Time: 3.38e+003 hr

    Click to predict properties on the Chemicalize site


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