ChemSpider 2D Image | Dimethyl(3-methyl-2-buten-2-yl)phenylsilane | C13H20Si

Dimethyl(3-methyl-2-buten-2-yl)phenylsilane

  • Molecular FormulaC13H20Si
  • Average mass204.383 Da
  • Monoisotopic mass204.133423 Da
  • ChemSpider ID9980502

More details:

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

Benzene, [(1,2-dimethyl-1-propen-1-yl)dimethylsilyl]- [ACD/Index Name]
Dimethyl(3-methyl-2-buten-2-yl)phenylsilan [German] [ACD/IUPAC Name]
Dimethyl(3-methyl-2-buten-2-yl)phenylsilane [ACD/IUPAC Name]
Diméthyl(3-méthyl-2-butén-2-yl)phénylsilane [French] [ACD/IUPAC Name]
129156-01-0 [RN]
SILANE, (1,2-DIMETHYL-1-PROPENYL)DIMETHYLPHENYL-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 253.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 92.9±12.3 °C
Index of Refraction: 1.488
Molar Refractivity: 67.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3559.02
ACD/KOC (pH 5.5): 12123.76
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3559.02
ACD/KOC (pH 7.4): 12123.76
Polar Surface Area: 0 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 25.3±5.0 dyne/cm
Molar Volume: 233.8±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0394  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2206
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.803E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  0.333  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7783
   Biowin2 (Non-Linear Model)     :   0.8705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7695  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1472
   Biowin6 (MITI Non-Linear Model):   0.0643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1793
 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):  5.07 Pa (0.038 mm Hg)
  Log Koa (Koawin est  ): 5.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E-007 
       Octanol/air (Koa) model:  1.73E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.14E-005 
       Mackay model           :  4.74E-005 
       Octanol/air (Koa) model:  1.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.6570 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.139 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 3.44E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.143E+004
      Log Koc:  4.058 

 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 = 4.056 (BCF = 1.138e+004)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.0527 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.475  hours
    Half-Life from Model Lake :        136  hours   (5.665 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.57  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    79.25  percent
    Total to Air:               15.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0302          0.457        1000       
   Water     6.03            360          1000       
   Soil      38.9            720          1000       
   Sediment  55.1            3.24e+003    0          
     Persistence Time: 878 hr

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