ChemSpider 2D Image | Amylbarbital | C11H18N2O3

Amylbarbital

  • Molecular FormulaC11H18N2O3
  • Average mass226.272 Da
  • Monoisotopic mass226.131744 Da
  • ChemSpider ID60351

More details:






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

115-58-2 [RN]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-pentyl- [ACD/Index Name]
5-Ethyl-5-pentyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-Éthyl-5-pentyl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-Ethyl-5-pentyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-Ethyl-5-pentylpyrimidine-2,4,6(1H,3H,5H)-trione
Amylbarbital
2,4,6 (1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-pentyl-
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-pentyl- (9CI)
2,4,6(1H,3H,5H)-Pyrimidinetrione,5-ethyl-5-pentyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0210185 [DBID]
NSC 32305 [DBID]
NSC10817 [DBID]
NSC125478 [DBID]
NSC125761 [DBID]
NSC32305 [DBID]

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: 1.462
Molar Refractivity: 58.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.43
ACD/KOC (pH 5.5): 419.49
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 25.07
ACD/KOC (pH 7.4): 324.30
Polar Surface Area: 75 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 211.1±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) =  2.08
    Log Kow (Exper. database match) =  2.24
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-011  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  389.4
       log Kow used: 2.24 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1510 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  402.68 mg/L
    Wat Sol (Exper. database match) =  1510.00
       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 :   8.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (exp database)
  Log Kaw used:  -10.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5643
   Biowin2 (Non-Linear Model)     :   0.4790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7853  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3545
   Biowin6 (MITI Non-Linear Model):   0.1944
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1549
 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):  3E-007 Pa (2.25E-009 mm Hg)
  Log Koa (Koawin est  ): 12.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10 
       Octanol/air (Koa) model:  1.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4325 E-12 cm3/molecule-sec
      Half-Life =     0.741 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  126.1
      Log Koc:  2.101 

 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 = 1.025 (BCF = 10.59)
       log Kow used: 2.24 (expkow database)

 Volatilization from Water:
    Henry LC:  8.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.044E+009  hours   (4.348E+007 days)
    Half-Life from Model Lake : 1.138E+010  hours   (4.743E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.00946         17.8         1000       
   Water     20.5            360          1000       
   Soil      79.4            720          1000       
   Sediment  0.0971          3.24e+003    0          
     Persistence Time: 730 hr




                    

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