ChemSpider 2D Image | (3R)-3-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-15-methylhexadecanoic acid | C23H48O3Si

(3R)-3-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-15-methylhexadecanoic acid

  • Molecular FormulaC23H48O3Si
  • Average mass400.711 Da
  • Monoisotopic mass400.337280 Da
  • ChemSpider ID9135598

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-3-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-15-methylhexadecanoic acid [ACD/IUPAC Name]
(3R)-3-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-15-methylhexadecansäure [German] [ACD/IUPAC Name]
Acide (3R)-3-{[diméthyl(2-méthyl-2-propanyl)silyl]oxy}-15-méthylhexadécanoïque [French] [ACD/IUPAC Name]
Hexadecanoic acid, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-15-methyl-, (3R)- [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: 455.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 78.4±6.0 kJ/mol
Flash Point: 229.4±24.0 °C
Index of Refraction: 1.453
Molar Refractivity: 120.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 9.72
ACD/LogD (pH 5.5): 7.49
ACD/BCF (pH 5.5): 146873.38
ACD/KOC (pH 5.5): 76790.80
ACD/LogD (pH 7.4): 5.71
ACD/BCF (pH 7.4): 2414.27
ACD/KOC (pH 7.4): 1262.27
Polar Surface Area: 47 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 445.7±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) =  9.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-008  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  4.092e-005
       log Kow used: 9.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0095481 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid
       Silanes (alkoxy)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.780E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.68  (KowWin est)
  Log Kaw used:  -3.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4455
   Biowin2 (Non-Linear Model)     :   0.0227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4661  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2633
   Biowin6 (MITI Non-Linear Model):   0.0818
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1118
 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):  0.000253 Pa (1.9E-006 mm Hg)
  Log Koa (Koawin est  ): 12.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  1.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.3 
       Mackay model           :  0.486 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3506 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.347 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.393 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.121E+005
      Log Koc:  5.494 

 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: 9.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      61.54  hours   (2.564 days)
    Half-Life from Model Lake :      839.2  hours   (34.96 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       0.0841          6.69         1000       
   Water     1.87            900          1000       
   Soil      29.2            1.8e+003     1000       
   Sediment  68.8            8.1e+003     0          
     Persistence Time: 3.19e+003 hr

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