ChemSpider 2D Image | Isopropyl(dimethyl)silyl palmitate | C21H44O2Si

Isopropyl(dimethyl)silyl palmitate

  • Molecular FormulaC21H44O2Si
  • Average mass356.658 Da
  • Monoisotopic mass356.311066 Da
  • ChemSpider ID545931

More details:

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

Hexadecanoic acid, dimethyl(1-methylethyl)silyl ester [ACD/Index Name]
Hexadecanoic acid, dimethyl(isopropyl)silyl ester
Isopropyl(dimethyl)silyl palmitate [ACD/IUPAC Name]
Isopropyl(dimethyl)silylpalmitat [German] [ACD/IUPAC Name]
Palmitate d'isopropyl(diméthyl)silyle [French] [ACD/IUPAC 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: 390.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 158.0±14.8 °C
Index of Refraction: 1.442
Molar Refractivity: 109.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 9.55
ACD/LogD (pH 5.5): 9.20
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2420082.00
ACD/LogD (pH 7.4): 9.20
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2420082.00
Polar Surface Area: 26 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 414.8±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) =  9.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-005  (Modified Grain method)
    Subcooled liquid VP: 5.82E-005 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):  1.862e-005
       log Kow used: 9.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00052977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.151E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.93  (KowWin est)
  Log Kaw used:  1.097  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6862
   Biowin2 (Non-Linear Model)     :   0.4471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7093  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2943
   Biowin6 (MITI Non-Linear Model):   0.1467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3185
 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):  0.00776 Pa (5.82E-005 mm Hg)
  Log Koa (Koawin est  ): 8.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000387 
       Octanol/air (Koa) model:  0.000167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0138 
       Mackay model           :  0.03 
       Octanol/air (Koa) model:  0.0132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3966 E-12 cm3/molecule-sec
      Half-Life =     0.500 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.047E+005
      Log Koc:  5.484 

 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: 9.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.306 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.931  hours
    Half-Life from Model Lake :      179.4  hours   (7.476 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.157           12           1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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