Found 16 results

Search term: MF = 'C_{26}H_{28}O_{3}Si'
ChemSpider 2D Image | 7-Methoxy-4-{[(2-methyl-2-propanyl)(diphenyl)silyl]oxy}-1-indanone | C26H28O3Si

7-Methoxy-4-{[(2-methyl-2-propanyl)(diphenyl)silyl]oxy}-1-indanone

  • Molecular FormulaC26H28O3Si
  • Average mass416.584 Da
  • Monoisotopic mass416.180786 Da
  • ChemSpider ID9925114

More details:

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

1H-Inden-1-one, 4-[[(1,1-dimethylethyl)diphenylsilyl]oxy]-2,3-dihydro-7-methoxy- [ACD/Index Name]
7-Methoxy-4-{[(2-methyl-2-propanyl)(diphenyl)silyl]oxy}-1-indanon [German] [ACD/IUPAC Name]
7-Methoxy-4-{[(2-methyl-2-propanyl)(diphenyl)silyl]oxy}-1-indanone [ACD/IUPAC Name]
7-Méthoxy-4-{[(2-méthyl-2-propanyl)(diphényl)silyl]oxy}-1-indanone [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 513.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 219.5±25.7 °C
Index of Refraction: 1.592
Molar Refractivity: 123.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.29
ACD/LogD (pH 5.5): 7.03
ACD/BCF (pH 5.5): 130024.34
ACD/KOC (pH 5.5): 159292.97
ACD/LogD (pH 7.4): 7.03
ACD/BCF (pH 7.4): 130024.34
ACD/KOC (pH 7.4): 159292.97
Polar Surface Area: 36 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 43.9±5.0 dyne/cm
Molar Volume: 364.9±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) =  7.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-010  (Modified Grain method)
    Subcooled liquid VP: 3.1E-008 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):  0.0004865
       log Kow used: 7.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.617E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.84  (KowWin est)
  Log Kaw used:  -6.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8149
   Biowin2 (Non-Linear Model)     :   0.7926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9550  (months      )
   Biowin4 (Primary Survey Model) :   3.0894  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0824
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9809
 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):  4.13E-006 Pa (3.1E-008 mm Hg)
  Log Koa (Koawin est  ): 14.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.726 
       Octanol/air (Koa) model:  149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.2485 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.395E+006
      Log Koc:  6.379 

 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 = 2.819 (BCF = 658.4)
       log Kow used: 7.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.299E+005  hours   (1.791E+004 days)
    Half-Life from Model Lake :  4.69E+006  hours   (1.954E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0335          5.11         1000       
   Water     1.34            1.44e+003    1000       
   Soil      33.7            2.88e+003    1000       
   Sediment  64.9            1.3e+004     0          
     Persistence Time: 5.06e+003 hr

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