ChemSpider 2D Image | (3R,4S)-1-{[(2,3-Dimethyl-2-butanyl)(dimethyl)silyl]oxy}-3,4-hexadecanediol | C24H52O3Si

(3R,4S)-1-{[(2,3-Dimethyl-2-butanyl)(dimethyl)silyl]oxy}-3,4-hexadecanediol

  • Molecular FormulaC24H52O3Si
  • Average mass416.753 Da
  • Monoisotopic mass416.368561 Da
  • ChemSpider ID8562668

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,4S)-1-{[(2,3-Dimethyl-2-butanyl)(dimethyl)silyl]oxy}-3,4-hexadecandiol [German] [ACD/IUPAC Name]
(3R,4S)-1-{[(2,3-Dimethyl-2-butanyl)(dimethyl)silyl]oxy}-3,4-hexadecanediol [ACD/IUPAC Name]
(3R,4S)-1-{[(2,3-Diméthyl-2-butanyl)(diméthyl)silyl]oxy}-3,4-hexadécanediol [French] [ACD/IUPAC Name]
3,4-Hexadecanediol, 1-[[dimethyl(1,1,2-trimethylpropyl)silyl]oxy]-, (3R,4S)- [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: 483.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.2±6.0 kJ/mol
Flash Point: 246.1±25.9 °C
Index of Refraction: 1.459
Molar Refractivity: 126.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 8.66
ACD/LogD (pH 5.5): 8.44
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 932103.88
ACD/LogD (pH 7.4): 8.44
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 932103.88
Polar Surface Area: 50 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 463.0±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) =  8.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-010  (Modified Grain method)
    Subcooled liquid VP: 4.77E-009 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):  7.23e-005
       log Kow used: 8.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.089768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.464E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.81  (KowWin est)
  Log Kaw used:  -3.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7911
   Biowin2 (Non-Linear Model)     :   0.3651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6843  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3554
   Biowin6 (MITI Non-Linear Model):   0.1573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2670
 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):  6.36E-007 Pa (4.77E-009 mm Hg)
  Log Koa (Koawin est  ): 12.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72 
       Octanol/air (Koa) model:  0.619 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.6549 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.375E+004
      Log Koc:  4.528 

 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 = 0.832 (BCF = 6.791)
       log Kow used: 8.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        193  hours   (8.042 days)
    Half-Life from Model Lake :       2277  hours   (94.87 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0578          5.07         1000       
   Water     1.84            900          1000       
   Soil      30.5            1.8e+003     1000       
   Sediment  67.6            8.1e+003     0          
     Persistence Time: 3.26e+003 hr

Click to predict properties on the Chemicalize site


Advertisement