ChemSpider 2D Image | [(4R)-4-Isopropenyl-1-cyclohexen-1-yl][(trimethylsilyl)oxy]acetonitrile | C14H23NOSi

[(4R)-4-Isopropenyl-1-cyclohexen-1-yl][(trimethylsilyl)oxy]acetonitrile

  • Molecular FormulaC14H23NOSi
  • Average mass249.424 Da
  • Monoisotopic mass249.154892 Da
  • ChemSpider ID9645521

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

[(4R)-4-Isopropenyl-1-cyclohexen-1-yl][(trimethylsilyl)oxy]acetonitril [German] [ACD/IUPAC Name]
[(4R)-4-Isopropenyl-1-cyclohexen-1-yl][(trimethylsilyl)oxy]acetonitrile [ACD/IUPAC Name]
[(4R)-4-Isopropényl-1-cyclohexén-1-yl][(triméthylsilyl)oxy]acétonitrile [French] [ACD/IUPAC Name]
1-Cyclohexene-1-acetonitrile, 4-(1-methylethenyl)-α-[(trimethylsilyl)oxy]-, (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: 284.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 125.9±27.3 °C
Index of Refraction: 1.474
Molar Refractivity: 74.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 973.71
ACD/KOC (pH 5.5): 4794.22
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 973.71
ACD/KOC (pH 7.4): 4794.22
Polar Surface Area: 33 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 263.9±3.0 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):  315.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000365  (Modified Grain method)
    Subcooled liquid VP: 0.000864 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.061
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  660.38 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Silanes (alkoxy)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.129E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  0.971  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9358
   Biowin2 (Non-Linear Model)     :   0.9839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5656  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0829
   Biowin6 (MITI Non-Linear Model):   0.0219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1892
 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):  0.115 Pa (0.000864 mm Hg)
  Log Koa (Koawin est  ): 3.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-005 
       Octanol/air (Koa) model:  1.62E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00094 
       Mackay model           :  0.00208 
       Octanol/air (Koa) model:  1.29E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.3290 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.230 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.162E+004
      Log Koc:  4.065 

 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 = 2.985 (BCF = 965)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.229 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.616  hours
    Half-Life from Model Lake :      150.1  hours   (6.252 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.23  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    43.22  percent
    Total to Air:               55.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.154           0.497        1000       
   Water     21.3            900          1000       
   Soil      47.9            1.8e+003     1000       
   Sediment  30.7            8.1e+003     0          
     Persistence Time: 363 hr

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