ChemSpider 2D Image | Enallylpropymal | C11H16N2O3

Enallylpropymal

  • Molecular FormulaC11H16N2O3
  • Average mass224.256 Da
  • Monoisotopic mass224.116089 Da
  • ChemSpider ID86329

More details:






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

17BT2X209M
1861-21-8 [RN]
1-Methyl-5-(1-methylethyl)-5-(2-propen-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione
1-Methyl-5-(1-methylethyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
1-methyl-5-(propan-2-yl)-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-methyl-5-(1-methylethyl)-5-(2-propen-1-yl)- [ACD/Index Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-methyl-5-(1-methylethyl)-5-(2-propenyl)-
217-463-1 [EINECS]
5-Allyl-5-isopropyl-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-Allyl-5-isopropyl-1-méthyl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC25571 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1833 (estimated with error: 89) NIST Spectra mainlib_120673
    • Retention Index (Normal Alkane):

      1561 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 1861218; 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, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.483
Molar Refractivity: 57.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.73
ACD/KOC (pH 5.5): 190.18
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.17
ACD/KOC (pH 7.4): 162.39
Polar Surface Area: 66 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 202.7±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-008  (Modified Grain method)
    MP  (exp database):  56.5 deg C
    BP  (exp database):  177 @ 12 mm Hg deg C
    Subcooled liquid VP: 2.42E-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):  1439
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  766.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.543E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -10.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4569
   Biowin2 (Non-Linear Model)     :   0.1302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4915  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1311
   Biowin6 (MITI Non-Linear Model):   0.0441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0973
 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):  3.23E-006 Pa (2.42E-008 mm Hg)
  Log Koa (Koawin est  ): 11.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  0.224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.4008 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.177 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): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.08
      Log Koc:  1.876 

 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 = 0.523 (BCF = 3.332)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.431E+008  hours   (3.513E+007 days)
    Half-Life from Model Lake : 9.197E+009  hours   (3.832E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       2.3e-005        4.97         1000       
   Water     31.1            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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