ChemSpider 2D Image | (2Z)-2-{[(Trimethylsilyl)oxy]methylene}cyclohexanone | C10H18O2Si

(2Z)-2-{[(Trimethylsilyl)oxy]methylene}cyclohexanone

  • Molecular FormulaC10H18O2Si
  • Average mass198.334 Da
  • Monoisotopic mass198.107605 Da
  • ChemSpider ID2274324

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-{[(Trimethylsilyl)oxy]methylen}cyclohexanon [German] [ACD/IUPAC Name]
(2Z)-2-{[(Trimethylsilyl)oxy]methylene}cyclohexanone [ACD/IUPAC Name]
(2Z)-2-{[(Triméthylsilyl)oxy]méthylène}cyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 2-[[(trimethylsilyl)oxy]methylene]-, (2Z)- [ACD/Index Name]
2-(((Trimethylsilyl)oxy)methylene)cyclohexanone
74590-75-3 [RN]
Cyclohexanone, {2-[[(trimethylsilyl)oxy]methylene]-}

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

AIDS128994 [DBID]
AIDS-128994 [DBID]
NSC 315533 [DBID]
NSC315533 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 225.0±29.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 74.8±19.8 °C
Index of Refraction: 1.510
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.42
ACD/KOC (pH 5.5): 508.90
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.42
ACD/KOC (pH 7.4): 508.90
Polar Surface Area: 26 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 195.3±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0138  (Modified Grain method)
    Subcooled liquid VP: 0.02 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):  197.7
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8226.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.822E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -2.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6600
   Biowin2 (Non-Linear Model)     :   0.4352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7384  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3262
   Biowin6 (MITI Non-Linear Model):   0.2085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3481
 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):  2.67 Pa (0.02 mm Hg)
  Log Koa (Koawin est  ): 5.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-006 
       Octanol/air (Koa) model:  6.22E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-005 
       Mackay model           :  9E-005 
       Octanol/air (Koa) model:  4.98E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.5627 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.483 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 6.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  363.3
      Log Koc:  2.560 

 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 = 1.422 (BCF = 26.43)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.29  hours
    Half-Life from Model Lake :      295.8  hours   (12.33 days)

 Removal In Wastewater Treatment:
    Total removal:               6.83  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.91  percent
    Total to Air:                2.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.186           2.64         1000       
   Water     18.7            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.254           8.1e+003     0          
     Persistence Time: 871 hr

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