ChemSpider 2D Image | 4-METHYL-7-TRIMETHYLSILOXYCOUMARIN | C13H16O3Si

4-METHYL-7-TRIMETHYLSILOXYCOUMARIN

  • Molecular FormulaC13H16O3Si
  • Average mass248.350 Da
  • Monoisotopic mass248.086868 Da
  • ChemSpider ID9428710

More details:

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

2H-1-Benzopyran-2-one, 4-methyl-7-[(trimethylsilyl)oxy]- [ACD/Index Name]
4-Methyl-7-((trimethylsilyl)oxy)-2H-chromen-2-one
4-Methyl-7-[(trimethylsilyl)oxy]-2H-1-benzopyran-2-one
4-Methyl-7-[(trimethylsilyl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Methyl-7-[(trimethylsilyl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
4-Méthyl-7-[(triméthylsilyl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-METHYL-7-TRIMETHYLSILOXYCOUMARIN
67909-31-3 [RN]
2H-1-Benzopyran-2-one,4-methyl-7-[(trimethylsilyl)oxy]-
4-methyl-7-(trimethylsilyloxy)-2H-1-benzopyran-2-one
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1762 (estimated with error: 89) NIST Spectra mainlib_373254

    • Retention Index (Linear):

      2013 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 67909313; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 317.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 121.2±22.0 °C
Index of Refraction: 1.519
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.41
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.24
ACD/KOC (pH 5.5): 97.82
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.24
ACD/KOC (pH 7.4): 97.82
Polar Surface Area: 36 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 227.8±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000125 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):  157.3
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1962.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.947E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -1.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8035
   Biowin2 (Non-Linear Model)     :   0.9724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7905  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3434
   Biowin6 (MITI Non-Linear Model):   0.1186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3956
 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):  0.0167 Pa (0.000125 mm Hg)
  Log Koa (Koawin est  ): 4.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00018 
       Octanol/air (Koa) model:  3.25E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00646 
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  2.6E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.1188 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1867
      Log Koc:  3.271 

 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 = 1.271 (BCF = 18.68)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.000671 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.983  hours
    Half-Life from Model Lake :      164.7  hours   (6.862 days)

 Removal In Wastewater Treatment:
    Total removal:              24.81  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.70  percent
    Total to Air:               22.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.325           1            1000       
   Water     27.4            360          1000       
   Soil      72.1            720          1000       
   Sediment  0.21            3.24e+003    0          
     Persistence Time: 265 hr

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