ChemSpider 2D Image | Pivalone | C9H18O

Pivalone

  • Molecular FormulaC9H18O
  • Average mass142.239 Da
  • Monoisotopic mass142.135757 Da
  • ChemSpider ID12600

More details:






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

2,2,4,4-Tetramethyl-3-pentanon [German] [ACD/IUPAC Name]
2,2,4,4-Tetramethyl-3-pentanone [ACD/IUPAC Name]
2,2,4,4-Tétraméthyl-3-pentanone [French] [ACD/IUPAC Name]
2,2,4,4-Tetramethylpentan-3-one
212-419-8 [EINECS]
3-Pentanone, 2,2,4,4-tetramethyl- [ACD/Index Name]
815-24-7 [RN]
Di-tert-butyl ketone
Hexamethylacetone
Pivalone
More...

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

MFCD00008845 [DBID]
282618_ALDRICH [DBID]
34740_FLUKA [DBID]
AI3-11096 [DBID]
BRN 1754789 [DBID]
NSC 848 [DBID]
NSC848 [DBID]
ZINC01587631 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      883 (estimated with error: 57) NIST Spectra mainlib_156453, replib_162702, replib_109776
      900 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 333 C; CAS no: 815247; Active phase: OV-1; Data type: Kovats RI; Authors: Hu, X.-F.; Lu, C.-H.; Yin, C.-S., Modeling Gas Chromatographic Retention Indices of Oxygen-containing Compounds by Novel Atom-type Topological Indices, Chinese Journal of Chemical Physics, 19(3), 2006, 243-247.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      900 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 815247; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Estrada, E.; Gutierrez, Y., Modeling chromatographic parameters by a novel graph theoretical sub-structural approach, J. Chromatogr. A, 858, 1999, 187-199.) NIST Spectra nist ri
      930 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 50C =>3C/min =>200C(10min) =>10C/min => 290C(10min); CAS no: 815247; Active phase: HP-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Splivallo, R.; Bossi, S.; Maffei, M.; Bonfante, P., Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction, Phytochemistry, 68, 2007, 2584-2598.) NIST Spectra nist ri
    • Retention Index (Linear):

      916.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 815247; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC*GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 3, 2003, 665-682.) 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: 152.2±8.0 °C at 760 mmHg
Vapour Pressure: 3.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.9±3.0 kJ/mol
Flash Point: 32.8±0.0 °C
Index of Refraction: 1.416
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.89
ACD/KOC (pH 5.5): 764.38
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.89
ACD/KOC (pH 7.4): 764.38
Polar Surface Area: 17 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 23.9±3.0 dyne/cm
Molar Volume: 174.3±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) =  2.49
    Log Kow (Exper. database match) =  3.00
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  141.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -25.2 deg C
    BP  (exp database):  152 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  224.6
       log Kow used: 3.00 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2380.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.916E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (exp database)
  Log Kaw used:  -1.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3188
   Biowin2 (Non-Linear Model)     :   0.0516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4381  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5444
   Biowin6 (MITI Non-Linear Model):   0.5417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7017
 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):  575 Pa (4.31 mm Hg)
  Log Koa (Koawin est  ): 4.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-009 
       Octanol/air (Koa) model:  2.21E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.89E-007 
       Mackay model           :  4.18E-007 
       Octanol/air (Koa) model:  1.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1824 E-12 cm3/molecule-sec
      Half-Life =     3.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.332 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.03E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.46
      Log Koc:  1.585 

 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 = 1.610 (BCF = 40.74)
       log Kow used: 3.00 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000271 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.794  hours
    Half-Life from Model Lake :      141.4  hours   (5.891 days)

 Removal In Wastewater Treatment:
    Total removal:              16.13  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     5.21  percent
    Total to Air:               10.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.76            80.7         1000       
   Water     14.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.334           8.1e+003     0          
     Persistence Time: 786 hr




                    

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