ChemSpider 2D Image | MFCD00015590 | C12H22Si2

MFCD00015590

  • Molecular FormulaC12H22Si2
  • Average mass222.474 Da
  • Monoisotopic mass222.126007 Da
  • ChemSpider ID453404

More details:






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

1,2-Bis(trimethylsilyl)benzene
1,2-Phenylenbis(trimethylsilan) [German] [ACD/IUPAC Name]
1,2-Phenylenebis(trimethylsilane) [ACD/IUPAC Name]
1,2-Phénylènebis(triméthylsilane) [French] [ACD/IUPAC Name]
17151-09-6 [RN]
Benzene, 1,2-bis(trimethylsilyl)- [ACD/Index Name]
MFCD00015590
Trimethyl[2-(trimethylsilyl)phenyl]silane
[17151-09-6] [RN]
1,2-BIS(TRIMETHYLSILY)BENZENE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 249.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 89.5±12.9 °C
Index of Refraction: 1.467
Molar Refractivity: 72.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.22
ACD/LogD (pH 5.5): 6.57
ACD/BCF (pH 5.5): 57553.12
ACD/KOC (pH 5.5): 88887.09
ACD/LogD (pH 7.4): 6.57
ACD/BCF (pH 7.4): 57553.12
ACD/KOC (pH 7.4): 88887.09
Polar Surface Area: 0 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 22.0±5.0 dyne/cm
Molar Volume: 259.6±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.116  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.07175
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.733E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  0.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6416
   Biowin2 (Non-Linear Model)     :   0.4624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7075  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0856
   Biowin6 (MITI Non-Linear Model):   0.0356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0231
 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):  14.5 Pa (0.109 mm Hg)
  Log Koa (Koawin est  ): 6.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-007 
       Octanol/air (Koa) model:  7.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-006 
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  6.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8474 E-12 cm3/molecule-sec
      Half-Life =     3.756 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.076 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8602
      Log Koc:  3.935 

 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 = 4.410 (BCF = 2.572e+004)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.0344 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.547  hours
    Half-Life from Model Lake :        142  hours   (5.915 days)

 Removal In Wastewater Treatment:
    Total removal:              94.41  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    88.60  percent
    Total to Air:                5.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.796           90.1         1000       
   Water     2.36            900          1000       
   Soil      32.2            1.8e+003     1000       
   Sediment  64.6            8.1e+003     0          
     Persistence Time: 2.67e+003 hr




                    

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