ChemSpider 2D Image | Ethyl pivalate | C7H14O2

Ethyl pivalate

  • Molecular FormulaC7H14O2
  • Average mass130.185 Da
  • Monoisotopic mass130.099380 Da
  • ChemSpider ID18688

More details:






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

223-520-1 [EINECS]
3938-95-2 [RN]
Ethyl 2,2-dimethylpropanoate
Ethyl 2,2-dimethylpropionate
Ethyl pivalate [ACD/IUPAC Name]
ethyl trimethylacetate
Ethylpivalat [German] [ACD/IUPAC Name]
MFCD00009129 [MDL number]
Pivalate d'éthyle [French] [ACD/IUPAC Name]
Pivalic acid, ethyl ester
More...

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

738S62LZWY [DBID]
234559_ALDRICH [DBID]
80890_FLUKA [DBID]
NSC 17494 [DBID]
NSC17494 [DBID]
UNII:738S62LZWY [DBID]
UNII-738S62LZWY [DBID]
ZINC00391895 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11 Alfa Aesar A13100
      3 Alfa Aesar A13100
      7-33-43-60 Alfa Aesar A13100
      Danger Alfa Aesar A13100
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A13100
      H225 Alfa Aesar A13100
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A13100
  • Gas Chromatography
    • Retention Index (Kovats):

      800 (estimated with error: 47) NIST Spectra mainlib_239509, replib_107439, replib_278928
      772 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 3938952; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Ciszkowski, K.; Osek, J., Amidines. XXVI. Retention indices of N1,N1-dimethylpropionamidines, isobutyramidines, pivalamidines and phenylacetamidines on a non-polar column, J. Chromatogr., 362, 1986, 383-389.) NIST Spectra nist ri
      771 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 120 C; CAS no: 3938952; Active phase: SE-30; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Haken, J.K.; Chretien, J.R.; Lion, C., Gas-liquid chromatographic retention behaviour of hindered aliphatic esters, J. Chromatogr., 217, 1981, 125-137.) NIST Spectra nist ri
      777 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 3938952; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW (60-80 mesh); Data type: Kovats RI; Authors: Chastrette, M.; Heintz, M.; Druilhe, A.; Lefort, D., Analyse chromatographique d'esters aliphatiques satures. Relations retention-structure et prevision de la retention, Bull. Soc. Chim. Fr., , 1974, 1852-1856.) NIST Spectra nist ri
      950 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 3938952; Active phase: Carbowax 20M; Substrate: Chromosorb WAW (60-80 mesh); Data type: Kovats RI; Authors: Chastrette, M.; Heintz, M.; Druilhe, A.; Lefort, D., Analyse chromatographique d'esters aliphatiques satures. Relations retention-structure et prevision de la retention, Bull. Soc. Chim. Fr., , 1974, 1852-1856.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      776 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3938952; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      947 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 3938952; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 118.0±0.0 °C at 760 mmHg
Vapour Pressure: 17.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.5±0.0 kJ/mol
Flash Point: 16.1±0.0 °C
Index of Refraction: 1.406
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 23.92
ACD/KOC (pH 5.5): 337.68
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.92
ACD/KOC (pH 7.4): 337.68
Polar Surface Area: 26 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 25.1±3.0 dyne/cm
Molar Volume: 147.6±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  125.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  16.8  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -89.5 deg C
    BP  (exp database):  118.4 deg C
    VP  (exp database):  1.78E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1152
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.498E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -1.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6758
   Biowin2 (Non-Linear Model)     :   0.9711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8396  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7354  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7872
   Biowin6 (MITI Non-Linear Model):   0.8928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3814
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.37E+003 Pa (17.8 mm Hg)
  Log Koa (Koawin est  ): 3.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-009 
       Octanol/air (Koa) model:  1.87E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.57E-008 
       Mackay model           :  1.01E-007 
       Octanol/air (Koa) model:  1.5E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1635 E-12 cm3/molecule-sec
      Half-Life =     4.944 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.325 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.34E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.01
      Log Koc:  1.432 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.014 (BCF = 10.34)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.000545 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.39  hours
    Half-Life from Model Lake :      121.7  hours   (5.073 days)

 Removal In Wastewater Treatment:
    Total removal:              21.27  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:               19.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.9            119          1000       
   Water     28.9            360          1000       
   Soil      56              720          1000       
   Sediment  0.135           3.24e+003    0          
     Persistence Time: 267 hr




                    

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