ChemSpider 2D Image | probarbital | C9H14N2O3

probarbital

  • Molecular FormulaC9H14N2O3
  • Average mass198.219 Da
  • Monoisotopic mass198.100449 Da
  • ChemSpider ID6213

More details:






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

2(5H)-Pyrimidinone, 5-ethyl-4,6-dihydroxy-5-(1-methylethyl)- [ACD/Index Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylethyl)- [ACD/Index Name]
5-Ethyl-4,6-dihydroxy-5-isopropyl-2(5H)-pyrimidinon [German] [ACD/IUPAC Name]
5-Ethyl-4,6-dihydroxy-5-isopropyl-2(5H)-pyrimidinone [ACD/IUPAC Name]
5-Éthyl-4,6-dihydroxy-5-isopropyl-2(5H)-pyrimidinone [French] [ACD/IUPAC Name]
5-Ethyl-5-isopropyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-Éthyl-5-isopropyl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-Ethyl-5-isopropyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-Ethyl-5-isopropylpyrimidine-2,4,6(1H,3H,5H)-trione
76-76-6 [RN]
More...

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

BRN 0167241 [DBID]
NSC 120742 [DBID]
NSC120742 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1586 (estimated with error: 89) NIST Spectra mainlib_8867, replib_119226, replib_379316
      1550 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 76766; Active phase: SE-30; Data type: Kovats RI; Authors: Stead, A.H.; Gill, R.; Evans, A.T.; Moffat, A.C., Predictions of gas chromatographic retention characteristics of barbiturates from molecular structure, J. Chromatogr., 234, 1982, 277-283.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1530 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 10 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 130 C; End T: 230 C; CAS no: 76766; Active phase: DB-1; Carrier gas: He; Phase thickness: 2.65 um; Data type: Normal alkane RI; Authors: Anderson, W.H.; Fuller, D.C., A simplified procedure for the isolation, characterization, and identification of weak acid and neutral drugs from whole blood, J. Anal. Toxicol., 11, 1987, 198-204.) NIST Spectra nist ri
      1567 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 76766; 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: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.464
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 4.07
ACD/KOC (pH 5.5): 95.02
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.17
ACD/KOC (pH 7.4): 73.85
Polar Surface Area: 75 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 176.1±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) =  1.02
    Log Kow (Exper. database match) =  0.97
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-010  (Modified Grain method)
    MP  (exp database):  203 deg C
    Subcooled liquid VP: 1.33E-008 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):  6633
       log Kow used: 0.97 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1210 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7010.7 mg/L
    Wat Sol (Exper. database match) =  1210.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.842E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (exp database)
  Log Kaw used:  -10.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4692
   Biowin2 (Non-Linear Model)     :   0.1781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5490  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1900
   Biowin6 (MITI Non-Linear Model):   0.0824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1233
 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):  1.77E-006 Pa (1.33E-008 mm Hg)
  Log Koa (Koawin est  ): 11.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69 
       Octanol/air (Koa) model:  0.117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.903 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7104 E-12 cm3/molecule-sec
      Half-Life =     0.780 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.362 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.1
      Log Koc:  1.507 

 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: 0.97 (expkow database)

 Volatilization from Water:
    Henry LC:  4.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.721E+009  hours   (7.17E+007 days)
    Half-Life from Model Lake : 1.877E+010  hours   (7.822E+008 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       0.000399        18.7         1000       
   Water     41              900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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