ChemSpider 2D Image | MFCD00023113 | C7H16Si

MFCD00023113

  • Molecular FormulaC7H16Si
  • Average mass128.287 Da
  • Monoisotopic mass128.102127 Da
  • ChemSpider ID70062

More details:

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

1,1-Dimethyl-1-silacyclohexane
1,1-DIMETHYLSILACYCLOHEXANE
1,1-Dimethylsilinan [German] [ACD/IUPAC Name]
1,1-Dimethylsilinane [ACD/IUPAC Name]
1,1-Diméthylsilinane [French] [ACD/IUPAC Name]
1,1-dimethylsilinane|1,1-DIMETHYL-1-SILACYCLOHEXANE
223-730-3 [EINECS]
4040-74-8 [RN]
CYCLOPENTAMETHYLENEDIMETHYLSILANE
Dimethylsilacyclohexane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 96808 [DBID]
NSC96808 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 134.0±8.0 °C at 760 mmHg
Vapour Pressure: 10.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.6±3.0 kJ/mol
Flash Point: 19.8±12.0 °C
Index of Refraction: 1.425
Molar Refractivity: 41.2±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 398.32
ACD/KOC (pH 5.5): 2528.41
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 398.32
ACD/KOC (pH 7.4): 2528.41
Polar Surface Area: 0 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 20.0±5.0 dyne/cm
Molar Volume: 161.1±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  42.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  30.64
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.341E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  0.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6865
   Biowin2 (Non-Linear Model)     :   0.7662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9157  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4299
   Biowin6 (MITI Non-Linear Model):   0.5109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0769
 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):  5.4E+003 Pa (40.5 mm Hg)
  Log Koa (Koawin est  ): 3.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56E-010 
       Octanol/air (Koa) model:  3.17E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.01E-008 
       Mackay model           :  4.44E-008 
       Octanol/air (Koa) model:  2.54E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0658 E-12 cm3/molecule-sec
      Half-Life =     1.514 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.165 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.23E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  393.3
      Log Koc:  2.595 

 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 = 2.441 (BCF = 276.2)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.228 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.159  hours
    Half-Life from Model Lake :      107.6  hours   (4.484 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.05  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:    19.66  percent
    Total to Air:               79.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       19.8            36.3         1000       
   Water     45.1            360          1000       
   Soil      28.3            720          1000       
   Sediment  6.84            3.24e+003    0          
     Persistence Time: 136 hr

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