ChemSpider 2D Image | (3aS,6R,6aS)-6-[(1R)-1-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-hydroxyethyl]-2,2-dimethyltetrahydro-4H-[1,3]dioxolo[4,5-c]pyrrol-4-one | C15H29NO5Si

(3aS,6R,6aS)-6-[(1R)-1-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-hydroxyethyl]-2,2-dimethyltetrahydro-4H-[1,3]dioxolo[4,5-c]pyrrol-4-one

  • Molecular FormulaC15H29NO5Si
  • Average mass331.480 Da
  • Monoisotopic mass331.181488 Da
  • ChemSpider ID8579907

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aS,6R,6aS)-6-[(1R)-1-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-hydroxyethyl]-2,2-dimethyltetrahydro-4H-[1,3]dioxolo[4,5-c]pyrrol-4-on [German] [ACD/IUPAC Name]
(3aS,6R,6aS)-6-[(1R)-1-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-hydroxyethyl]-2,2-dimethyltetrahydro-4H-[1,3]dioxolo[4,5-c]pyrrol-4-one [ACD/IUPAC Name]
(3aS,6R,6aS)-6-[(1R)-1-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}-2-hydroxyéthyl]-2,2-diméthyltétrahydro-4H-[1,3]dioxolo[4,5-c]pyrrol-4-one [French] [ACD/IUPAC Name]
4H-1,3-Dioxolo[4,5-c]pyrrol-4-one, 6-[(1R)-1-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-hydroxyethyl]tetrahydro-2,2-dimethyl-, (3aS,6R,6aS)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 462.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.5±6.0 kJ/mol
Flash Point: 233.6±28.7 °C
Index of Refraction: 1.467
Molar Refractivity: 86.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.71
ACD/KOC (pH 5.5): 272.32
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.71
ACD/KOC (pH 7.4): 272.32
Polar Surface Area: 77 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 310.3±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-010  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  23.39
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5048e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.904E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -13.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1040
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1308  (months      )
   Biowin4 (Primary Survey Model) :   3.3780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1909
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3605
 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):  1.63E-006 Pa (1.22E-008 mm Hg)
  Log Koa (Koawin est  ): 16.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  4.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.7427 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.585 (BCF = 38.45)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.838E+011  hours   (3.266E+010 days)
    Half-Life from Model Lake : 8.551E+012  hours   (3.563E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       6.36e-007       3.96         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.253           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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