ChemSpider 2D Image | tert-Butyl pivalate | C9H18O2

tert-Butyl pivalate

  • Molecular FormulaC9H18O2
  • Average mass158.238 Da
  • Monoisotopic mass158.130676 Da
  • ChemSpider ID452941

More details:

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

16474-43-4 [RN]
2-Methyl-2-propanyl pivalate [ACD/IUPAC Name]
2-Methyl-2-propanylpivalat [German] [ACD/IUPAC Name]
Pivalate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl, 1,1-dimethylethyl ester
Propanoic acid, 2,2-dimethyl-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl pivalate
tert-Butyl trimethylacetate
1-Ethoxy-4-iodobenzene [ACD/IUPAC Name]
2-(2-hydroxyethoxy)ethanol; 2-hydroxypropanoic acid; titanium;4-Iodophenetole
More...

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

ZINC02386398 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      841 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 16474434; 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
      939 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 16474434; 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: 142.2±8.0 °C at 760 mmHg
Vapour Pressure: 5.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.9±3.0 kJ/mol
Flash Point: 40.8±9.7 °C
Index of Refraction: 1.417
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 103.01
ACD/KOC (pH 5.5): 960.34
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 103.01
ACD/KOC (pH 7.4): 960.34
Polar Surface Area: 26 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 180.7±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  157.8
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  874.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.60E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.700E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -1.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4785
   Biowin2 (Non-Linear Model)     :   0.8014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5654  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7228
   Biowin6 (MITI Non-Linear Model):   0.7889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1380
 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):  527 Pa (3.95 mm Hg)
  Log Koa (Koawin est  ): 4.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.7E-009 
       Octanol/air (Koa) model:  7.87E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.06E-007 
       Mackay model           :  4.56E-007 
       Octanol/air (Koa) model:  6.3E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0037 E-12 cm3/molecule-sec
      Half-Life =    10.657 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.31E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.61
      Log Koc:  1.775 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.229E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.854  years  
  Kb Half-Life at pH 7:      98.535  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.685 (BCF = 48.43)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.00096 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.051  hours
    Half-Life from Model Lake :      127.9  hours   (5.327 days)

 Removal In Wastewater Treatment:
    Total removal:              32.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     5.52  percent
    Total to Air:               27.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.43            256          1000       
   Water     15.1            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.43            8.1e+003     0          
     Persistence Time: 613 hr

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