ChemSpider 2D Image | Bicyclo[4.2.0]octa-1,3,5-trien-7-yl(trimethyl)silane | C11H16Si

Bicyclo[4.2.0]octa-1,3,5-trien-7-yl(trimethyl)silane

  • Molecular FormulaC11H16Si
  • Average mass176.330 Da
  • Monoisotopic mass176.102127 Da
  • ChemSpider ID481162

More details:

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

Bicyclo[4.2.0]octa-1,3,5-trien-7-yl(trimethyl)silan [German] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1,3,5-trien-7-yl(trimethyl)silane [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1,3,5-trién-7-yl(triméthyl)silane [French] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1,3,5-triene, 7-(trimethylsilyl)- [ACD/Index Name]
Silane, bicyclo[4.2.0]oct-1,3,5-trien-7-yltrimethyl-
38341-54-7 [RN]
7-bicyclo[4.2.0]octa-1,3,5-trienyl(trimethyl)silane
8-BICYCLO[4.2.0]OCTA-1,3,5-TRIENYL(TRIMETHYL)SILANE
AC1LB8BQ
AG-J-18727
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 221.4±29.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 73.1±17.8 °C
Index of Refraction: 1.510
Molar Refractivity: 56.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1336.44
ACD/KOC (pH 5.5): 6013.87
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1336.44
ACD/KOC (pH 7.4): 6013.87
Polar Surface Area: 0 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 26.8±5.0 dyne/cm
Molar Volume: 189.3±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.676
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.073118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.68E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.924E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -0.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7183
   Biowin2 (Non-Linear Model)     :   0.7468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7346  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1562
   Biowin6 (MITI Non-Linear Model):   0.1314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1269
 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):  24.7 Pa (0.185 mm Hg)
  Log Koa (Koawin est  ): 5.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-007 
       Octanol/air (Koa) model:  4.27E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.39E-006 
       Mackay model           :  9.73E-006 
       Octanol/air (Koa) model:  3.41E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3358 E-12 cm3/molecule-sec
      Half-Life =     1.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3935
      Log Koc:  3.595 

 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 = 2.987 (BCF = 969.6)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.00868 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.445  hours
    Half-Life from Model Lake :      127.1  hours   (5.296 days)

 Removal In Wastewater Treatment:
    Total removal:              87.80  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    53.36  percent
    Total to Air:               34.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.95            35           1000       
   Water     8.15            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  11.8            8.1e+003     0          
     Persistence Time: 962 hr

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