ChemSpider 2D Image | (3S,4R)-1-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-4-methyl-5-hexen-3-ol | C13H28O2Si

(3S,4R)-1-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-4-methyl-5-hexen-3-ol

  • Molecular FormulaC13H28O2Si
  • Average mass244.446 Da
  • Monoisotopic mass244.185852 Da
  • ChemSpider ID9174481

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4R)-1-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-4-methyl-5-hexen-3-ol [ACD/IUPAC Name]
(3S,4R)-1-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-4-methyl-5-hexen-3-ol [German] [ACD/IUPAC Name]
(3S,4R)-1-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}-4-méthyl-5-hexén-3-ol [French] [ACD/IUPAC Name]
5-Hexen-3-ol, 1-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-4-methyl-, (3S,4R)- [ACD/Index Name]
168777-81-9 [RN]
5-HEXEN-3-OL, 1-[[(1,1-DIMETHYLETHYL)DIMETHYLSILYL]OXY]-4-METHYL-,(3S,4R)-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 283.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.6±6.0 kJ/mol
Flash Point: 125.1±25.4 °C
Index of Refraction: 1.443
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 362.54
ACD/KOC (pH 5.5): 2363.71
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 362.54
ACD/KOC (pH 7.4): 2363.71
Polar Surface Area: 29 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 25.1±3.0 dyne/cm
Molar Volume: 278.6±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00119  (Modified Grain method)
    Subcooled liquid VP: 0.00138 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):  14.29
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1080.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.678E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -3.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6060
   Biowin2 (Non-Linear Model)     :   0.2558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2322
   Biowin6 (MITI Non-Linear Model):   0.0939
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3431
 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):  0.184 Pa (0.00138 mm Hg)
  Log Koa (Koawin est  ): 8.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-005 
       Octanol/air (Koa) model:  2.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000589 
       Mackay model           :  0.0013 
       Octanol/air (Koa) model:  0.00213 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.0958 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.512 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): 0.000946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  771.7
      Log Koc:  2.887 

 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 = 2.690 (BCF = 489.4)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      163.6  hours   (6.817 days)
    Half-Life from Model Lake :       1916  hours   (79.83 days)

 Removal In Wastewater Treatment:
    Total removal:              50.78  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.15  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.167           4.12         1000       
   Water     15.4            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  9.21            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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