ChemSpider 2D Image | Trimethylsilyl 3-methyl-2-furoate | C9H14O3Si

Trimethylsilyl 3-methyl-2-furoate

  • Molecular FormulaC9H14O3Si
  • Average mass198.291 Da
  • Monoisotopic mass198.071213 Da
  • ChemSpider ID510276

More details:

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

2-Furancarboxylic acid, 3-methyl-, trimethylsilyl ester [ACD/Index Name]
3-Méthyl-2-furoate de triméthylsilyle [French] [ACD/IUPAC Name]
Furan-2-carboxylic acid, 3-methyl-, trimethylsilyl ester
Trimethylsilyl 3-methyl-2-furoate [ACD/IUPAC Name]
Trimethylsilyl-3-methyl-2-furoat [German] [ACD/IUPAC Name]
959055-56-2 [RN]
MFCD18833870
trimethylsilyl 3-methylfuran-2-carboxylate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 196.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 72.9±25.1 °C
Index of Refraction: 1.457
Molar Refractivity: 53.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.71
ACD/KOC (pH 5.5): 485.41
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.71
ACD/KOC (pH 7.4): 485.41
Polar Surface Area: 39 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 26.4±3.0 dyne/cm
Molar Volume: 195.1±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.119  (Modified Grain method)
    Subcooled liquid VP: 0.121 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):  71.67
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3777.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Silanes (alkoxy)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.332E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -1.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7078
   Biowin2 (Non-Linear Model)     :   0.6835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1813
   Biowin6 (MITI Non-Linear Model):   0.0696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0347
 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):  16.1 Pa (0.121 mm Hg)
  Log Koa (Koawin est  ): 4.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-007 
       Octanol/air (Koa) model:  1.56E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-006 
       Mackay model           :  1.49E-005 
       Octanol/air (Koa) model:  1.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.9666 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.08E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  363.5
      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 = 1.820 (BCF = 66)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.000718 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.585  hours
    Half-Life from Model Lake :      146.3  hours   (6.095 days)

 Removal In Wastewater Treatment:
    Total removal:              29.51  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     7.61  percent
    Total to Air:               21.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.318           2.65         1000       
   Water     13.5            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.568           8.1e+003     0          
     Persistence Time: 697 hr

Click to predict properties on the Chemicalize site


Advertisement