ChemSpider 2D Image | 5,5-diphenylbarbituric acid | C16H12N2O3

5,5-diphenylbarbituric acid

  • Molecular FormulaC16H12N2O3
  • Average mass280.278 Da
  • Monoisotopic mass280.084778 Da
  • ChemSpider ID42312

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diphenyl- [ACD/Index Name]
5,5-Diphenyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5,5-Diphényl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5,5-Diphenyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5,5-diphenylbarbituric acid
5,5-Diphenylpyrimidine-2,4,6(1H,3H,5H)-trione
2, 4,6 (1H,3H,5H)-Pyrimidinetrione, 5,5-diphenyl-
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diphenyl- (9CI)
21914-07-8 [RN]
5, 5-Diphenylbarbituric acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_011414 [DBID]
NSC 80540 [DBID]
NSC80540 [DBID]
ZINC02990339 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.608
Molar Refractivity: 74.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.15
ACD/KOC (pH 5.5): 396.46
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 12.61
ACD/KOC (pH 7.4): 165.91
Polar Surface Area: 75 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 214.8±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) =  2.06
    Log Kow (Exper. database match) =  1.96
       Exper. Ref:  Prankerd,RJ & McKeown,RH (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-014  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  338.3
       log Kow used: 1.96 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.475E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (exp database)
  Log Kaw used:  -13.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6864
   Biowin2 (Non-Linear Model)     :   0.7117
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4117  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0281
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0161
 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):  1.64E-009 Pa (1.23E-011 mm Hg)
  Log Koa (Koawin est  ): 15.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+003 
       Octanol/air (Koa) model:  723 
   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 =  10.5915 E-12 cm3/molecule-sec
      Half-Life =     1.010 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.118 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    :  3001
      Log Koc:  3.477 

 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 = 0.809 (BCF = 6.445)
       log Kow used: 1.96 (expkow database)

 Volatilization from Water:
    Henry LC:  7.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.295E+012  hours   (5.395E+010 days)
    Half-Life from Model Lake : 1.413E+013  hours   (5.886E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.00102         24.2         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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