ChemSpider 2D Image | Methyl pivalate | C6H12O2

Methyl pivalate

  • Molecular FormulaC6H12O2
  • Average mass116.158 Da
  • Monoisotopic mass116.083733 Da
  • ChemSpider ID62249

More details:






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

Methyl pivalate [ACD/IUPAC Name] [Wiki]
1X1&1&VO1
209-959-1 [EINECS]
598-98-1 [RN]
BFX9W386OX
methyl 2,2-dimethylpropanoate
Methyl 2,2-dimethylpropionate
Methyl trimethylacetate
Methylpivalat [German] [ACD/IUPAC Name]
MFCD00008843 [MDL number]
More...

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

80920_FLUKA [DBID]
M86502_ALDRICH [DBID]
ZINC00391896 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10 Alfa Aesar L07005
      11/22/2013 12:00:00 AM Alfa Aesar A13764
      11-22 Alfa Aesar A13764
      22-Nov Alfa Aesar A13764
      3 Alfa Aesar A13764
      9-16-23-33-36 Alfa Aesar A13764
      Danger Alfa Aesar A13764
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A13764
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L07005
      H225-H302 Alfa Aesar A13764
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A13764
  • Gas Chromatography
    • Retention Index (Kovats):

      700 (estimated with error: 47) NIST Spectra mainlib_125388, replib_107753, replib_230746
      718 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 598981; 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
    • Retention Index (Normal Alkane):

      717.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; CAS no: 598981; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. IV. Glass capillary gas chromatography of methyl and chloromethyl monochloro esters of aliphatic C5-carboxylic acid, J. Chromatogr., 240, 1982, 377-385.) NIST Spectra nist ri
      713.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; CAS no: 598981; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Allen, G.R.; Saxby, M.J., Gas chromatography of isomeric fatty acid methyl esters, J. Chromatogr., 37, 1968, 312-314.) 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: 98.0±8.0 °C at 760 mmHg
Vapour Pressure: 40.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.4±0.0 kJ/mol
Flash Point: 6.7±0.0 °C
Index of Refraction: 1.397
Molar Refractivity: 31.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.43
ACD/KOC (pH 5.5): 223.37
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.43
ACD/KOC (pH 7.4): 223.37
Polar Surface Area: 26 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 24.2±3.0 dyne/cm
Molar Volume: 131.1±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) =  1.74
    Log Kow (Exper. database match) =  1.83
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  102.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -62.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  35.7  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  101.1 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2835
       log Kow used: 1.83 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10656 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-004  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.25E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.925E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (exp database)
  Log Kaw used:  -1.760  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6825
   Biowin2 (Non-Linear Model)     :   0.9762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8706  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7557  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7796
   Biowin6 (MITI Non-Linear Model):   0.8904
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3554
 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):  4.52E+003 Pa (33.9 mm Hg)
  Log Koa (Koawin est  ): 3.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.64E-010 
       Octanol/air (Koa) model:  9.55E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.4E-008 
       Mackay model           :  5.31E-008 
       Octanol/air (Koa) model:  7.64E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7194 E-12 cm3/molecule-sec
      Half-Life =    14.867 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.85E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.65
      Log Koc:  1.166 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.709 (BCF = 5.118)
       log Kow used: 1.83 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000425 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.585  hours
    Half-Life from Model Lake :      118.6  hours   (4.94 days)

 Removal In Wastewater Treatment:
    Total removal:              17.80  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:               15.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22.2            357          1000       
   Water     33.4            360          1000       
   Soil      44.3            720          1000       
   Sediment  0.0997          3.24e+003    0          
     Persistence Time: 247 hr




                    

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