ChemSpider 2D Image | Bicyclo[2.2.1]hept-5-en-2-yl(chloro)dimethylsilane | C9H15ClSi

Bicyclo[2.2.1]hept-5-en-2-yl(chloro)dimethylsilane

  • Molecular FormulaC9H15ClSi
  • Average mass186.754 Da
  • Monoisotopic mass186.063156 Da
  • ChemSpider ID477565

More details:

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

Bicyclo[2.2.1]hept-2-ene, 5-(chlorodimethylsilyl)- [ACD/Index Name]
Bicyclo[2.2.1]hept-5-en-2-yl(chlor)dimethylsilan [German] [ACD/IUPAC Name]
Bicyclo[2.2.1]hept-5-en-2-yl(chloro)dimethylsilane [ACD/IUPAC Name]
Bicyclo[2.2.1]hept-5-én-2-yl(chloro)diméthylsilane [French] [ACD/IUPAC Name]
5-Chloro(dimethyl)silylnorbornene

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

Density: 1.0±0.1 g/cm3
Boiling Point: 207.6±29.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.6±3.0 kJ/mol
Flash Point: 71.7±14.2 °C
Index of Refraction: 1.494
Molar Refractivity: 53.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 802.88
ACD/KOC (pH 5.5): 4175.88
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 802.88
ACD/KOC (pH 7.4): 4175.88
Polar Surface Area: 0 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 26.0±5.0 dyne/cm
Molar Volume: 182.3±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.945  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.475
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.740E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  0.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6586
   Biowin2 (Non-Linear Model)     :   0.5882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7865  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5783  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2465
   Biowin6 (MITI Non-Linear Model):   0.0638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4082
 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):  115 Pa (0.859 mm Hg)
  Log Koa (Koawin est  ): 4.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E-008 
       Octanol/air (Koa) model:  2.7E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.46E-007 
       Mackay model           :  2.1E-006 
       Octanol/air (Koa) model:  2.16E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.6530 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.049 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 1.52E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2090
      Log Koc:  3.320 

 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 = 2.708 (BCF = 510.3)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.0598 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.408  hours
    Half-Life from Model Lake :      129.9  hours   (5.415 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    32.33  percent
    Total to Air:               64.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.364           1.03         1000       
   Water     23.6            360          1000       
   Soil      68.3            720          1000       
   Sediment  7.73            3.24e+003    0          
     Persistence Time: 259 hr

Click to predict properties on the Chemicalize site


Advertisement