ChemSpider 2D Image | tert-butyl 2-methylpropanoate | C8H16O2

tert-butyl 2-methylpropanoate

  • Molecular FormulaC8H16O2
  • Average mass144.211 Da
  • Monoisotopic mass144.115036 Da
  • ChemSpider ID452996

More details:

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

16889-72-8 [RN]
2-Methyl-2-propanyl 2-methylpropanoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-methylpropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Isobutyric acid, tert-butyl ester
Propanoic acid, 2-methyl-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl 2-methylpropanoate
MFCD16038472
t-Butyl isobutyrate
t-Butylisobutyrate
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      816 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 16889728; 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
      763 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 16889728; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
      956 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 16889728; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 126.7±0.0 °C at 760 mmHg
Vapour Pressure: 11.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.5±3.0 kJ/mol
Flash Point: 33.2±9.7 °C
Index of Refraction: 1.411
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.77
ACD/KOC (pH 5.5): 545.73
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.77
ACD/KOC (pH 7.4): 545.73
Polar Surface Area: 26 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 164.5±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.02  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  443.8
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1869.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-004  atm-m3/mole
   Group Method:   1.04E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.429E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -1.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6691
   Biowin2 (Non-Linear Model)     :   0.9650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8086  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6458
   Biowin6 (MITI Non-Linear Model):   0.7694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1100
 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):  987 Pa (7.4 mm Hg)
  Log Koa (Koawin est  ): 4.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E-009 
       Octanol/air (Koa) model:  3.62E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-007 
       Mackay model           :  2.43E-007 
       Octanol/air (Koa) model:  2.9E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4378 E-12 cm3/molecule-sec
      Half-Life =     7.439 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    89.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.77E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.25
      Log Koc:  1.615 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.668E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.317  years  
  Kb Half-Life at pH 7:      13.170  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.336 (BCF = 21.67)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.00104 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.902  hours
    Half-Life from Model Lake :      121.4  hours   (5.06 days)

 Removal In Wastewater Treatment:
    Total removal:              32.46  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.79  percent
    Total to Air:               29.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.8            179          1000       
   Water     24.4            360          1000       
   Soil      59.6            720          1000       
   Sediment  0.214           3.24e+003    0          
     Persistence Time: 288 hr

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