ChemSpider 2D Image | Trimethylsilyl heptanoate | C10H22O2Si

Trimethylsilyl heptanoate

  • Molecular FormulaC10H22O2Si
  • Average mass202.366 Da
  • Monoisotopic mass202.138901 Da
  • ChemSpider ID461226

More details:

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

Heptanoate de triméthylsilyle [French] [ACD/IUPAC Name]
Heptanoic acid, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl heptanoate [ACD/IUPAC Name]
Trimethylsilyl-heptanoat [German] [ACD/IUPAC Name]
2,4,6,7-Tetraaza-16-oxa-13-thiatetracyclo[7.7.0.0(4.8).0(10.15)]hexadeca-1(9),2,5,7,10(15)-pentaene, 12,12-dimethyl-
25435-96-5 [RN]
heptanoic acid trimethylsilyl ester
Heptanoic acid, TMS

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 205.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 65.2±14.3 °C
Index of Refraction: 1.420
Molar Refractivity: 58.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 572.30
ACD/KOC (pH 5.5): 3277.26
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 572.30
ACD/KOC (pH 7.4): 3277.26
Polar Surface Area: 26 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 23.7±3.0 dyne/cm
Molar Volume: 232.8±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.215  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.986
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.86 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 :   1.36E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.148E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -0.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7596
   Biowin2 (Non-Linear Model)     :   0.8785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0503  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8248  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3588
   Biowin6 (MITI Non-Linear Model):   0.2514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3300
 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):  26.5 Pa (0.199 mm Hg)
  Log Koa (Koawin est  ): 4.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-007 
       Octanol/air (Koa) model:  1.76E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.08E-006 
       Mackay model           :  9.05E-006 
       Octanol/air (Koa) model:  1.41E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3602 E-12 cm3/molecule-sec
      Half-Life =     1.682 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.181 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.56E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  388.7
      Log Koc:  2.590 

 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 = 2.844 (BCF = 699)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.0136 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.513  hours
    Half-Life from Model Lake :      135.8  hours   (5.658 days)

 Removal In Wastewater Treatment:
    Total removal:              89.88  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    42.90  percent
    Total to Air:               46.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.67            40.4         1000       
   Water     14.9            360          1000       
   Soil      73.3            720          1000       
   Sediment  7.12            3.24e+003    0          
     Persistence Time: 412 hr

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