ChemSpider 2D Image | Narcobarbital | C11H15BrN2O3

Narcobarbital

  • Molecular FormulaC11H15BrN2O3
  • Average mass303.152 Da
  • Monoisotopic mass302.026611 Da
  • ChemSpider ID17691

More details:






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

125-55-3 [RN]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-bromo-2-propen-1-yl)-1-methyl-5-(1-methylethyl)- [ACD/Index Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-bromo-2-propenyl)-1-methyl-5-(1-methylethyl)-
222-050-4 [EINECS]
5-(2-Brom-2-propen-1-yl)-5-isopropyl-1-methyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-(2-Bromo-2-propen-1-yl)-5-isopropyl-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-(2-Bromo-2-propén-1-yl)-5-isopropyl-1-méthyl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-(2-Bromo-2-propenyl)-1-methyl-5-(1-methylethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
5-(2-Bromoallyl)-1-methyl-5-isopropylbarbituric acid
5-(2-Bromoallyl)-5-isopropyl-1-methylbarbituric acid
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1814 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 125553; 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: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.519
Molar Refractivity: 65.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.46
ACD/KOC (pH 5.5): 269.43
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 14.85
ACD/KOC (pH 7.4): 229.11
Polar Surface Area: 66 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 215.7±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) =  1.98
    Log Kow (Exper. database match) =  2.11
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-010  (Modified Grain method)
    MP  (exp database):  115 deg C
    Subcooled liquid VP: 3.22E-009 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):  185.7
       log Kow used: 2.11 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  394.23 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.914E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (exp database)
  Log Kaw used:  -11.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3731
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3461  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0130
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3353
 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):  4.29E-007 Pa (3.22E-009 mm Hg)
  Log Koa (Koawin est  ): 13.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99 
       Octanol/air (Koa) model:  3.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4648 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.673 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.159250 E-17 cm3/molecule-sec
      Half-Life =     7.196 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  116.1
      Log Koc:  2.065 

 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 = 0.925 (BCF = 8.408)
       log Kow used: 2.11 (expkow database)

 Volatilization from Water:
    Henry LC:  2.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.925E+009  hours   (2.052E+008 days)
    Half-Life from Model Lake : 5.372E+010  hours   (2.238E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       4.11e-005       8.87         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr




                    

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