ChemSpider 2D Image | 2-Methyl-2-propanyl (3R,3aS,6aS)-2,2-bis(2-methyl-2-propanyl)-3-phenylhexahydro-5H-[1,2]oxasilolo[4,5-c]pyrrole-5-carboxylate | C24H39NO3Si

2-Methyl-2-propanyl (3R,3aS,6aS)-2,2-bis(2-methyl-2-propanyl)-3-phenylhexahydro-5H-[1,2]oxasilolo[4,5-c]pyrrole-5-carboxylate

  • Molecular FormulaC24H39NO3Si
  • Average mass417.657 Da
  • Monoisotopic mass417.269928 Da
  • ChemSpider ID9168644

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3R,3aS,6aS)-2,2-Bis(2-méthyl-2-propanyl)-3-phénylhexahydro-5H-[1,2]oxasilolo[4,5-c]pyrrole-5-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (3R,3aS,6aS)-2,2-bis(2-methyl-2-propanyl)-3-phenylhexahydro-5H-[1,2]oxasilolo[4,5-c]pyrrole-5-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3R,3aS,6aS)-2,2-bis(2-methyl-2-propanyl)-3-phenylhexahydro-5H-[1,2]oxasilolo[4,5-c]pyrrol-5-carboxylat [German] [ACD/IUPAC Name]
5H-1,2-Oxasilolo[4,5-c]pyrrole-5-carboxylic acid, 2,2-bis(1,1-dimethylethyl)hexahydro-3-phenyl-, 1,1-dimethylethyl ester, (3R,3aS,6aS)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 468.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.3±28.7 °C
Index of Refraction: 1.522
Molar Refractivity: 122.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 39 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 36.0±5.0 dyne/cm
Molar Volume: 400.5±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) =  7.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-007  (Modified Grain method)
    Subcooled liquid VP: 4.83E-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):  0.001224
       log Kow used: 7.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.825E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.36  (KowWin est)
  Log Kaw used:  -6.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2045
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6151  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9833  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2717
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2698
 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):  0.000644 Pa (4.83E-006 mm Hg)
  Log Koa (Koawin est  ): 13.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00466 
       Octanol/air (Koa) model:  9.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.144 
       Mackay model           :  0.271 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3520 E-12 cm3/molecule-sec
      Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.229 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.26E+006
      Log Koc:  6.354 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.430E-016  L/mol-sec
  Kb Half-Life at pH 8: 1.536E+014  years  
  Kb Half-Life at pH 7: 1.536E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.312 (BCF = 2.051e+004)
       log Kow used: 7.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.031E+004  hours   (3346 days)
    Half-Life from Model Lake : 8.763E+005  hours   (3.651E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.0108          8.46         1000       
   Water     0.673           4.32e+003    1000       
   Soil      48.8            8.64e+003    1000       
   Sediment  50.5            3.89e+004    0          
     Persistence Time: 1.32e+004 hr

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