ChemSpider 2D Image | Ethyl tert-butyl ketone | C7H14O

Ethyl tert-butyl ketone

  • Molecular FormulaC7H14O
  • Average mass114.186 Da
  • Monoisotopic mass114.104462 Da
  • ChemSpider ID120136

More details:






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

2,2-Dimethyl-3-pentanon [German] [ACD/IUPAC Name]
2,2-Dimethyl-3-pentanone [ACD/IUPAC Name]
2,2-Diméthyl-3-pentanone [French] [ACD/IUPAC Name]
2,2-dimethylpentan-3-one
3-Pentanone, 2,2-dimethyl- [ACD/Index Name]
Ethyl tert-butyl ketone
tert-Butyl ethyl ketone
[564-04-5]
04/05/0564
2, 2-Dimethyl-3-pentanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC244941 [DBID]
ZINC01765579 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      769 (estimated with error: 57) NIST Spectra mainlib_68032, replib_62357
    • Retention Index (Normal Alkane):

      843 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 200 C; Start time: 2 min; CAS no: 564045; Active phase: HP-5; Data type: Normal alkane RI; Authors: Larsen, T.O.; Frisvad, J.C., Characterization of volatile metabolites from 47 Penicillium taxa, Mycol. Res., 99(10), 1995, 1153-1166.) NIST Spectra nist ri
    • Retention Index (Linear):

      1144 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; CAS no: 564045; Active phase: CP-Wax 52CB; Carrier gas: H2; Data type: Linear RI; Authors: Liu, T.-T.; Yang, T.-S.; Wu, C.-M., Changes of volatiles in soy sauce-stewed pork during cold storage and reheating, J. Sci. Food Agric., 81, 2001, 1547-1552.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 128.1±8.0 °C at 760 mmHg
Vapour Pressure: 10.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.1±0.0 kJ/mol
Flash Point: 22.4±12.1 °C
Index of Refraction: 1.403
Molar Refractivity: 34.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.52
ACD/KOC (pH 5.5): 224.42
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.52
ACD/KOC (pH 7.4): 224.42
Polar Surface Area: 17 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 141.3±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  118.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  14.8  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -45 deg C
    BP  (exp database):  125.6 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4368
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9205.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.091E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -2.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5161
   Biowin2 (Non-Linear Model)     :   0.3124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7122  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5073  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6088
   Biowin6 (MITI Non-Linear Model):   0.7249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1823
 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):  1.84E+003 Pa (13.8 mm Hg)
  Log Koa (Koawin est  ): 3.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-009 
       Octanol/air (Koa) model:  1.63E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-008 
       Mackay model           :  1.3E-007 
       Octanol/air (Koa) model:  1.3E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8221 E-12 cm3/molecule-sec
      Half-Life =     3.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.47E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.86
      Log Koc:  1.227 

 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 = 0.546 (BCF = 3.516)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.000154 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.153  hours
    Half-Life from Model Lake :      145.8  hours   (6.076 days)

 Removal In Wastewater Treatment:
    Total removal:               8.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                7.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.61            91           1000       
   Water     39.1            900          1000       
   Soil      51.2            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 387 hr




                    

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