ChemSpider 2D Image | Ethyl {(1S,2S,6S)-2-[dimethyl(2-methyl-2-propanyl)silyl]-6-hydroxy-3-cyclohexen-1-yl}carbamate | C15H29NO3Si

Ethyl {(1S,2S,6S)-2-[dimethyl(2-methyl-2-propanyl)silyl]-6-hydroxy-3-cyclohexen-1-yl}carbamate

  • Molecular FormulaC15H29NO3Si
  • Average mass299.481 Da
  • Monoisotopic mass299.191681 Da
  • ChemSpider ID8717578

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

{(1S,2S,6S)-2-[Diméthyl(2-méthyl-2-propanyl)silyl]-6-hydroxy-3-cyclohexén-1-yl}carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2S,6S)-2-[(1,1-dimethylethyl)dimethylsilyl]-6-hydroxy-3-cyclohexen-1-yl]-, ethyl ester [ACD/Index Name]
Ethyl {(1S,2S,6S)-2-[dimethyl(2-methyl-2-propanyl)silyl]-6-hydroxy-3-cyclohexen-1-yl}carbamate [ACD/IUPAC Name]
Ethyl-{(1S,2S,6S)-2-[dimethyl(2-methyl-2-propanyl)silyl]-6-hydroxy-3-cyclohexen-1-yl}carbamat [German] [ACD/IUPAC 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: 391.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 74.2±6.0 kJ/mol
Flash Point: 190.7±27.9 °C
Index of Refraction: 1.485
Molar Refractivity: 85.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 419.63
ACD/KOC (pH 5.5): 2624.53
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 419.62
ACD/KOC (pH 7.4): 2624.46
Polar Surface Area: 59 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 32.8±5.0 dyne/cm
Molar Volume: 296.7±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-007  (Modified Grain method)
    Subcooled liquid VP: 4.55E-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):  3.617
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.940E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -8.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6593
   Biowin2 (Non-Linear Model)     :   0.3015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4385  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5853  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1278
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0345
 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):  0.000607 Pa (4.55E-006 mm Hg)
  Log Koa (Koawin est  ): 12.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00495 
       Octanol/air (Koa) model:  1.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.283 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.7504 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.274 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  628.2
      Log Koc:  2.798 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.061E-006  L/mol-sec
  Kb Half-Life at pH 8: 2.070E+004  years  
  Kb Half-Life at pH 7: 2.070E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.486 (BCF = 306.3)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.138E+007  hours   (8.907E+005 days)
    Half-Life from Model Lake : 2.332E+008  hours   (9.716E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.000401        0.893        1000       
   Water     10.8            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.53            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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