ChemSpider 2D Image | Isopropyl(dimethyl)silyl nonadecanoate | C24H50O2Si

Isopropyl(dimethyl)silyl nonadecanoate

  • Molecular FormulaC24H50O2Si
  • Average mass398.738 Da
  • Monoisotopic mass398.358002 Da
  • ChemSpider ID548740

More details:

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

Isopropyl(dimethyl)silyl nonadecanoate [ACD/IUPAC Name]
Isopropyl(dimethyl)silyl-nonadecanoat [German] [ACD/IUPAC Name]
Nonadécanoate d'isopropyl(diméthyl)silyle [French] [ACD/IUPAC Name]
Nonadecanoic acid, dimethyl(1-methylethyl)silyl ester [ACD/Index Name]
Nonadecanoic acid, dimethyl(isopropyl)silyl ester

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

Density: 0.9±0.1 g/cm3
Boiling Point: 433.2±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 179.3±15.7 °C
Index of Refraction: 1.445
Molar Refractivity: 123.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 11.15
ACD/LogD (pH 5.5): 10.36
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.36
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 26 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 464.3±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) =  11.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-007  (Modified Grain method)
    Subcooled liquid VP: 8.43E-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):  5.673e-007
       log Kow used: 11.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4503e-005 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 :   7.17E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.684E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.41  (KowWin est)
  Log Kaw used:  1.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6661
   Biowin2 (Non-Linear Model)     :   0.3079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6163  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3173
   Biowin6 (MITI Non-Linear Model):   0.1562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3965
 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):  0.00112 Pa (8.43E-006 mm Hg)
  Log Koa (Koawin est  ): 9.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00267 
       Octanol/air (Koa) model:  0.00215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0879 
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  0.147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6357 E-12 cm3/molecule-sec
      Half-Life =     0.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.912E+006
      Log Koc:  6.281 

 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: 11.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.717 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.039  hours
    Half-Life from Model Lake :      189.7  hours   (7.904 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.129           10           1000       
   Water     1.89            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.5            8.1e+003     0          
     Persistence Time: 3.13e+003 hr

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