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ChemSpider 2D Image | 1,1,1-Triethyl-3,3,3-tripropyldisiloxane | C15H36OSi2

1,1,1-Triethyl-3,3,3-tripropyldisiloxane

  • Molecular FormulaC15H36OSi2
  • Average mass288.617 Da
  • Monoisotopic mass288.230469 Da
  • ChemSpider ID14735260

More details:






Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.0 g/cm3
Boiling Point: 271.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 48.9±0.0 kJ/mol
Flash Point: 104.9±0.0 °C
Index of Refraction: 1.426
Molar Refractivity: 90.7±0.0 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.05
ACD/LogD (pH 5.5): 7.05
ACD/BCF (pH 5.5): 135182.03
ACD/KOC (pH 5.5): 163790.69
ACD/LogD (pH 7.4): 7.05
ACD/BCF (pH 7.4): 135182.03
ACD/KOC (pH 7.4): 163790.69
Polar Surface Area: 9 Å2
Polarizability: 36.0±0.0 10-24cm3
Surface Tension: 22.0±0.0 dyne/cm
Molar Volume: 354.0±0.0 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) =  9.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00876  (Modified Grain method)
    Subcooled liquid VP: 0.0088 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):  3.435e-005
       log Kow used: 9.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.538e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.685E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.18  (KowWin est)
  Log Kaw used:  2.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6101
   Biowin2 (Non-Linear Model)     :   0.2517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5613  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3007
   Biowin6 (MITI Non-Linear Model):   0.1389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5926
 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):  1.17 Pa (0.0088 mm Hg)
  Log Koa (Koawin est  ): 6.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-006 
       Octanol/air (Koa) model:  2.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.23E-005 
       Mackay model           :  0.000205 
       Octanol/air (Koa) model:  0.000187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3234 E-12 cm3/molecule-sec
      Half-Life =     0.945 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.335 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.516E+005
      Log Koc:  5.181 

 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 = 1.821 (BCF = 66.23)
       log Kow used: 9.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.89 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.734  hours
    Half-Life from Model Lake :      161.4  hours   (6.724 days)

 Removal In Wastewater Treatment:
    Total removal:              94.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    91.74  percent
    Total to Air:                1.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.266           22.7         1000       
   Water     1.9             900          1000       
   Soil      27.9            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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