ChemSpider 2D Image | (2-Methoxyphenyl)(trimethylsilyl)methanone | C11H16O2Si

(2-Methoxyphenyl)(trimethylsilyl)methanone

  • Molecular FormulaC11H16O2Si
  • Average mass208.329 Da
  • Monoisotopic mass208.091949 Da
  • ChemSpider ID3758063

More details:

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

(2-Methoxyphenyl)(trimethylsilyl)methanon [German] [ACD/IUPAC Name]
(2-Methoxyphenyl)(trimethylsilyl)methanone [ACD/IUPAC Name]
(2-Méthoxyphényl)(triméthylsilyl)méthanone [French] [ACD/IUPAC Name]
Methanone, (2-methoxyphenyl)(trimethylsilyl)- [ACD/Index Name]
107325-71-3 [RN]
1-Methoxy-2-[(trimethylsilyl)carbonyl]benzene
1-Methoxy-2-[(trimethylsilyl)carbonyl]benzene; (2-Methoxybenzoyl)trimethyl-silane
MFCD00967036

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 270.7±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.9±3.0 kJ/mol
    Flash Point: 97.7±20.7 °C
    Index of Refraction: 1.482
    Molar Refractivity: 60.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 173.81
    ACD/KOC (pH 5.5): 1396.53
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 173.81
    ACD/KOC (pH 7.4): 1396.53
    Polar Surface Area: 26 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 27.2±3.0 dyne/cm
    Molar Volume: 213.7±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00747  (Modified Grain method)
    Subcooled liquid VP: 0.0127 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):  80.99
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.528E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -4.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7803
   Biowin2 (Non-Linear Model)     :   0.9088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6807  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6243  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3221
   Biowin6 (MITI Non-Linear Model):   0.1669
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3141
 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):  1.69 Pa (0.0127 mm Hg)
  Log Koa (Koawin est  ): 7.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-006 
       Octanol/air (Koa) model:  3.98E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-005 
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  0.000318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8813 E-12 cm3/molecule-sec
      Half-Life =     0.512 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.1
      Log Koc:  2.218 

 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 = 1.725 (BCF = 53.1)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      398.2  hours   (16.59 days)
    Half-Life from Model Lake :       4465  hours   (186.1 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.481           12.3         1000       
   Water     18.8            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.601           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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