ChemSpider 2D Image | Trimethylsilyl 2,6-dioxo-1,3-bis(trimethylsilyl)-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate | C14H28N2O4Si3

Trimethylsilyl 2,6-dioxo-1,3-bis(trimethylsilyl)-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate

  • Molecular FormulaC14H28N2O4Si3
  • Average mass372.640 Da
  • Monoisotopic mass372.135681 Da
  • ChemSpider ID539106

More details:






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

2,6-Dioxo-1,3-bis(triméthylsilyl)-1,2,3,6-tétrahydro-4-pyrimidinecarboxylate de triméthylsilyle [French] [ACD/IUPAC Name]
4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-1,3-bis(trimethylsilyl)-, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl 2,6-dioxo-1,3-bis(trimethylsilyl)-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate [ACD/IUPAC Name]
Trimethylsilyl-2,6-dioxo-1,3-bis(trimethylsilyl)-1,2,3,6-tetrahydro-4-pyrimidincarboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 348.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 164.2±28.7 °C
Index of Refraction: 1.486
Molar Refractivity: 100.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 858.86
ACD/KOC (pH 5.5): 4382.31
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 858.86
ACD/KOC (pH 7.4): 4382.31
Polar Surface Area: 67 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 29.0±5.0 dyne/cm
Molar Volume: 350.7±5.0 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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-008  (Modified Grain method)
    Subcooled liquid VP: 1.51E-006 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):  0.4039
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.868E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -7.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5701
   Biowin2 (Non-Linear Model)     :   0.0926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3757  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3101  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3866
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0464
 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):  0.000201 Pa (1.51E-006 mm Hg)
  Log Koa (Koawin est  ): 12.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0149 
       Octanol/air (Koa) model:  0.269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.35 
       Mackay model           :  0.544 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7336 E-12 cm3/molecule-sec
      Half-Life =     1.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.187 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.447 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  690.7
      Log Koc:  2.839 

 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 = 2.950 (BCF = 891.2)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.189E+005  hours   (3.829E+004 days)
    Half-Life from Model Lake : 1.002E+007  hours   (4.177E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.0133          22.6         1000       
   Water     9.35            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  12.1            8.1e+003     0          
     Persistence Time: 2.06e+003 hr




                    

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