ChemSpider 2D Image | nealbarbital | C12H18N2O3

nealbarbital

  • Molecular FormulaC12H18N2O3
  • Average mass238.283 Da
  • Monoisotopic mass238.131744 Da
  • ChemSpider ID455089

More details:






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

1013
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2,2-dimethylpropyl)-5-(2-propen-1-yl)- [ACD/Index Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2,2-dimethylpropyl)-5-(2-propenyl)-
209-224-5 [EINECS]
25ATP958PA
5-(2,2-Dimethylpropyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
561-83-1 [RN]
5-Allyl-5-(2,2-dimethylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-Allyl-5-(2,2-diméthylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-Allyl-5-(2,2-dimethylpropyl)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
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  • Gas Chromatography
    • Retention Index (Kovats):

      1854 (estimated with error: 89) NIST Spectra mainlib_42312, replib_289423, replib_248453
      1720 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 561831; 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):

      1720 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 561831; 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: 1.471
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 17.07
ACD/KOC (pH 5.5): 264.83
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 12.28
ACD/KOC (pH 7.4): 190.63
Polar Surface Area: 75 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 222.8±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) =  2.32
    Log Kow (Exper. database match) =  2.06
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-010  (Modified Grain method)
    MP  (exp database):  156 deg C
    Subcooled liquid VP: 2.37E-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):  477.7
       log Kow used: 2.06 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  313.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.089E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (exp database)
  Log Kaw used:  -10.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2662
   Biowin2 (Non-Linear Model)     :   0.0214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2483  (months      )
   Biowin4 (Primary Survey Model) :   3.1971  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2571
   Biowin6 (MITI Non-Linear Model):   0.0722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2397
 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):  3.16E-007 Pa (2.37E-009 mm Hg)
  Log Koa (Koawin est  ): 12.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49 
       Octanol/air (Koa) model:  0.826 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.9248 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.476 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  150.8
      Log Koc:  2.178 

 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 = 0.886 (BCF = 7.695)
       log Kow used: 2.06 (expkow database)

 Volatilization from Water:
    Henry LC:  8.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.082E+009  hours   (4.51E+007 days)
    Half-Life from Model Lake : 1.181E+010  hours   (4.92E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.000439        5.33         1000       
   Water     21.9            1.44e+003    1000       
   Soil      78              2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.95e+003 hr




                    

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