ChemSpider 2D Image | Dimethyl Phenobarbital | C14H16N2O3

Dimethyl Phenobarbital

  • Molecular FormulaC14H16N2O3
  • Average mass260.288 Da
  • Monoisotopic mass260.116089 Da
  • ChemSpider ID12363

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-1,3-dimethyl-5-phenyl- [ACD/Index Name]
5-Ethyl-1,3-dimethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-Éthyl-1,3-diméthyl-5-phényl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-Ethyl-1,3-dimethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-ethyl-1,3-dimethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione
730-66-5 [RN]
Barbituric acid, 5-ethyl-1,3-dimethyl-5-phenyl-
Dimethyl Phenobarbital
1,3-Dimethyl-5-ethyl-5-phenylbarbituric acid
1,3-Dimethylphenobarbital
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0268343 [DBID]
MLS000532164 [DBID]
SMR000137105 [DBID]
ZINC02819808 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2340 (estimated with error: 89) NIST Spectra mainlib_23007, replib_137131, replib_30158, replib_23008
      1881 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 180 C; CAS no: 730665; Active phase: SE-30; Substrate: Gas Chrom P (100-120 mesh); Data type: Kovats RI; Authors: Gambaro, V.; Mariani, R.; Marozzi, E., Flash alkylation for the identification of barbiturates in biological material, J. Anal. Toxicol., 6(6), 1982, 321-323.) NIST Spectra nist ri
      1870 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 180 C; CAS no: 730665; Active phase: SE-30; Substrate: Gas Chrom P (100-120 mesh); Data type: Kovats RI; Authors: Gambaro, V.; Mariani, R.; Marozzi, E., Flash alkylation for the identification of barbiturates in biological material, J. Anal. Toxicol., 6(6), 1982, 321-323.) NIST Spectra nist ri
      1880 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 180 C; CAS no: 730665; Active phase: SE-30; Substrate: Gas Chrom P (100-120 mesh); Data type: Kovats RI; Authors: Gambaro, V.; Mariani, R.; Marozzi, E., Flash alkylation for the identification of barbiturates in biological material, J. Anal. Toxicol., 6(6), 1982, 321-323.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1832 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; End T: 300 C; CAS no: 730665; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb G AW DMCS (80-100 mesh); Data type: Normal alkane RI; Authors: MHA, Directorate of ForensicScience., Forensic Toxicology, 9999.) NIST Spectra nist ri
      1831 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; End T: 300 C; CAS no: 730665; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb G AW DMCS (80-100 mesh); Data type: Normal alkane RI; Authors: MHA, Directorate of ForensicScience., Forensic Toxicology, 9999.) NIST Spectra nist ri
      1853.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 12 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 290 C; Start time: 1 min; CAS no: 730665; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Neill, G.P.; Davies, N.W.; McLean, S., Automated screening procedure using gas chromatography-mass spectrometry for identification of drugs after their extraction from biological samples, J. Chromatogr., 565, 1991, 207-224.) NIST Spectra nist ri
      1826 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 130 C; End T: 290 C; End time: 10 min; Start time: 1 min; CAS no: 730665; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sharp, M.E., A rapid screening procedure for acidic and neutral drugs in blood by high resolution gas chromatography, J. Anal. Toxicol., 11, 1987, 8-11.) NIST Spectra nist ri
      1825 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 130 C; End T: 290 C; End time: 10 min; Start time: 1 min; CAS no: 730665; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sharp, M.E., A rapid screening procedure for acidic and neutral drugs in blood by high resolution gas chromatography, J. Anal. Toxicol., 11, 1987, 8-11.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 366.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 153.2±21.1 °C
Index of Refraction: 1.546
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.97
ACD/KOC (pH 5.5): 205.77
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.97
ACD/KOC (pH 7.4): 205.77
Polar Surface Area: 58 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 218.2±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-010  (Modified Grain method)
    Subcooled liquid VP: 3.65E-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):  660.5
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.223 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.038E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -11.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5678
   Biowin2 (Non-Linear Model)     :   0.3517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4338  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0971
   Biowin6 (MITI Non-Linear Model):   0.0293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0302
 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):  4.87E-006 Pa (3.65E-008 mm Hg)
  Log Koa (Koawin est  ): 13.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.616 
       Octanol/air (Koa) model:  4.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2208 E-12 cm3/molecule-sec
      Half-Life =     0.953 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  394.8
      Log Koc:  2.596 

 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 = 0.649 (BCF = 4.461)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.187E+010  hours   (4.945E+008 days)
    Half-Life from Model Lake : 1.295E+011  hours   (5.394E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       2.9e-005        22.9         1000       
   Water     27.9            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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