ChemSpider 2D Image | (3R,4E,7R)-3,7-Bis{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2,2,4-trimethyl-4-dodecen-1-ol | C27H58O3Si2

(3R,4E,7R)-3,7-Bis{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2,2,4-trimethyl-4-dodecen-1-ol

  • Molecular FormulaC27H58O3Si2
  • Average mass486.919 Da
  • Monoisotopic mass486.392456 Da
  • ChemSpider ID8800178

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,4E,7R)-3,7-Bis{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2,2,4-trimethyl-4-dodecen-1-ol [ACD/IUPAC Name]
(3R,4E,7R)-3,7-Bis{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2,2,4-trimethyl-4-dodecen-1-ol [German] [ACD/IUPAC Name]
(3R,4E,7R)-3,7-Bis{[diméthyl(2-méthyl-2-propanyl)silyl]oxy}-2,2,4-triméthyl-4-dodécén-1-ol [French] [ACD/IUPAC Name]
4-Dodecen-1-ol, 3,7-bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2,2,4-trimethyl-, (3R,4E,7R)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 487.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.8±6.0 kJ/mol
Flash Point: 248.7±28.7 °C
Index of Refraction: 1.455
Molar Refractivity: 149.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 9.73
ACD/LogD (pH 5.5): 9.18
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2361482.25
ACD/LogD (pH 7.4): 9.18
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2361482.25
Polar Surface Area: 39 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 26.1±3.0 dyne/cm
Molar Volume: 550.2±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) =  10.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-009  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  2.648e-006
       log Kow used: 10.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.070617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.855E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.57  (KowWin est)
  Log Kaw used:  -2.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2311
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9451  (months      )
   Biowin4 (Primary Survey Model) :   3.0834  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1654
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7149
 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):  3.15E-006 Pa (2.36E-008 mm Hg)
  Log Koa (Koawin est  ): 13.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  5.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.2970 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.970 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.599E+006
      Log Koc:  6.663 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      35.38  hours   (1.474 days)
    Half-Life from Model Lake :        571  hours   (23.79 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00479         0.481        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.71e+003 hr

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