ChemSpider 2D Image | 2,2,6-Trimethyl-6-phenyl-1,2,6-oxadisilinane | C12H20OSi2

2,2,6-Trimethyl-6-phenyl-1,2,6-oxadisilinane

  • Molecular FormulaC12H20OSi2
  • Average mass236.458 Da
  • Monoisotopic mass236.105270 Da
  • ChemSpider ID4930951

More details:

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

1-Oxa-2,6-disilacyclohexane, 2,2,6-trimethyl-6-phenyl- [ACD/Index Name]
2,2,6-Trimethyl-6-phenyl-1,2,6-oxadisilinan [German] [ACD/IUPAC Name]
2,2,6-Trimethyl-6-phenyl-1,2,6-oxadisilinane [ACD/IUPAC Name]
2,2,6-Triméthyl-6-phényl-1,2,6-oxadisilinane [French] [ACD/IUPAC Name]
2-Oxa-1,3-disilacyclohexane, 1,1,3-trimethyl-3-phenyl-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 241.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 81.1±19.1 °C
Index of Refraction: 1.492
Molar Refractivity: 71.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 9 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 25.3±5.0 dyne/cm
Molar Volume: 247.5±5.0 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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0316  (Modified Grain method)
    Subcooled liquid VP: 0.0534 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):  0.2528
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055897 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.889E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -0.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7631
   Biowin2 (Non-Linear Model)     :   0.8100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6986  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5115  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1102
   Biowin6 (MITI Non-Linear Model):   0.0506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0216
 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):  7.12 Pa (0.0534 mm Hg)
  Log Koa (Koawin est  ): 6.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E-007 
       Octanol/air (Koa) model:  4.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.52E-005 
       Mackay model           :  3.37E-005 
       Octanol/air (Koa) model:  3.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3391 E-12 cm3/molecule-sec
      Half-Life =     1.687 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.45E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.269E+004
      Log Koc:  4.356 

 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 = 3.849 (BCF = 7068)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.651  hours
    Half-Life from Model Lake :      146.9  hours   (6.123 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    84.60  percent
    Total to Air:                8.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.895           40.5         1000       
   Water     3.81            900          1000       
   Soil      46.1            1.8e+003     1000       
   Sediment  49.2            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement