ChemSpider 2D Image | (1S,4R)-3-(2,2-Dimethylpropyl)-2,2-dimethyl-2-silabicyclo[2.2.1]hept-5-ene | C13H24Si

(1S,4R)-3-(2,2-Dimethylpropyl)-2,2-dimethyl-2-silabicyclo[2.2.1]hept-5-ene

  • Molecular FormulaC13H24Si
  • Average mass208.415 Da
  • Monoisotopic mass208.164734 Da
  • ChemSpider ID9920567

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(1S,4R)-3-(2,2-Dimethylpropyl)-2,2-dimethyl-2-silabicyclo[2.2.1]hept-5-en [German] [ACD/IUPAC Name]
(1S,4R)-3-(2,2-Dimethylpropyl)-2,2-dimethyl-2-silabicyclo[2.2.1]hept-5-ene [ACD/IUPAC Name]
(1S,4R)-3-(2,2-Diméthylpropyl)-2,2-diméthyl-2-silabicyclo[2.2.1]hept-5-ène [French] [ACD/IUPAC Name]
2-Silabicyclo[2.2.1]hept-5-ene, 3-(2,2-dimethylpropyl)-2,2-dimethyl-, (1S,4R)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 243.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 86.8±15.1 °C
Index of Refraction: 1.475
Molar Refractivity: 66.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3757.52
ACD/KOC (pH 5.5): 12604.00
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3757.52
ACD/KOC (pH 7.4): 12604.00
Polar Surface Area: 0 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 24.9±5.0 dyne/cm
Molar Volume: 236.9±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.413  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2833
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0065589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.998E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  1.296  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4644
   Biowin2 (Non-Linear Model)     :   0.1579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5265  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2806
   Biowin6 (MITI Non-Linear Model):   0.0654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0187
 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):  50.3 Pa (0.377 mm Hg)
  Log Koa (Koawin est  ): 4.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.97E-008 
       Octanol/air (Koa) model:  1.3E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.16E-006 
       Mackay model           :  4.77E-006 
       Octanol/air (Koa) model:  1.04E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.5364 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.020 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): 3.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9467
      Log Koc:  3.976 

 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 = 3.939 (BCF = 8695)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.484 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.475  hours
    Half-Life from Model Lake :      137.1  hours   (5.714 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.16  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    62.07  percent
    Total to Air:               36.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0471          1.03         1000       
   Water     4.08            900          1000       
   Soil      34.2            1.8e+003     1000       
   Sediment  61.6            8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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