ChemSpider 2D Image | Phenylmethylbarbituric acid | C11H10N2O3

Phenylmethylbarbituric acid

  • Molecular FormulaC11H10N2O3
  • Average mass218.209 Da
  • Monoisotopic mass218.069138 Da
  • ChemSpider ID59547

More details:






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

2(5H)-Pyrimidinone, 4,6-dihydroxy-5-methyl-5-phenyl- [ACD/Index Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-methyl-5-phenyl- [ACD/Index Name]
200-994-8 [EINECS]
4,6-Dihydroxy-5-methyl-5-phenyl-2(5H)-pyrimidinon [German] [ACD/IUPAC Name]
4,6-Dihydroxy-5-methyl-5-phenyl-2(5H)-pyrimidinone [ACD/IUPAC Name]
4,6-Dihydroxy-5-méthyl-5-phényl-2(5H)-pyrimidinone [French] [ACD/IUPAC Name]
5-Methyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-Méthyl-5-phényl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-Methyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-methyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GFR227X6YY [DBID]
BRN 0201825 [DBID]
NSC 80543 [DBID]
NSC80543 [DBID]
UNII:GFR227X6YY [DBID]
UNII-GFR227X6YY [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1926 (estimated with error: 89) NIST Spectra mainlib_119222, replib_298778
    • Retention Index (Normal Alkane):

      1860 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 76948; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      1880 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 76948; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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: 1.553
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.56
ACD/KOC (pH 5.5): 102.93
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 2.78
ACD/KOC (pH 7.4): 62.76
Polar Surface Area: 75 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 170.6±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) =  0.84
    Log Kow (Exper. database match) =  0.91
       Exper. Ref:  Prankerd,RJ & McKeown,RH (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-012  (Modified Grain method)
    MP  (exp database):  220 deg C
    Subcooled liquid VP: 9.51E-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):  5877
       log Kow used: 0.91 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  760 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2378.5 mg/L
    Wat Sol (Exper. database match) =  760.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.835E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (exp database)
  Log Kaw used:  -12.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5878
   Biowin2 (Non-Linear Model)     :   0.4965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5268  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1721
   Biowin6 (MITI Non-Linear Model):   0.0598
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1633
 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):  1.27E-007 Pa (9.51E-010 mm Hg)
  Log Koa (Koawin est  ): 13.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.7 
       Octanol/air (Koa) model:  3.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8262 E-12 cm3/molecule-sec
      Half-Life =     1.567 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.6
      Log Koc:  2.092 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (expkow database)

 Volatilization from Water:
    Henry LC:  1.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.975E+010  hours   (2.906E+009 days)
    Half-Life from Model Lake : 7.609E+011  hours   (3.17E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000142        37.6         1000       
   Water     41.6            900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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