ChemSpider 2D Image | SSC20260QW | C5H10O

SSC20260QW

  • Molecular FormulaC5H10O
  • Average mass86.132 Da
  • Monoisotopic mass86.073166 Da
  • ChemSpider ID11910

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

2,2-Dimethylpropanal
2,2-Dimethylpropionaldehyde
211-134-6 [EINECS]
630-19-3 [RN]
Pivalaldehyd [German] [ACD/IUPAC Name]
Pivalaldehyde [ACD/IUPAC Name]
Pivalaldéhyde [French] [ACD/IUPAC Name]
Pivaldehyde
Pivalic aldehyde
Propanal, 2,2-dimethyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

80869_FLUKA [DBID]
AI3-33229 [DBID]
MFCD00006962 [DBID]
NSC 22043 [DBID]
NSC22043 [DBID]
T71501_ALDRICH [DBID]
ZINC01589727 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      622 (estimated with error: 45) NIST Spectra mainlib_231221, replib_568
      580.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 30 C; CAS no: 630193; Active phase: HP-1; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M.; Kowalska, T., Temperature dependence of Kovats indices in gas chromatography revisited, J. Chromatogr. A, 973, 2002, 135-142.) NIST Spectra nist ri
      581.71 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 50 C; CAS no: 630193; Active phase: HP-1; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M.; Kowalska, T., Temperature dependence of Kovats indices in gas chromatography revisited, J. Chromatogr. A, 973, 2002, 135-142.) NIST Spectra nist ri
      583.28 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 630193; Active phase: HP-1; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M.; Kowalska, T., Temperature dependence of Kovats indices in gas chromatography revisited, J. Chromatogr. A, 973, 2002, 135-142.) NIST Spectra nist ri
      584.49 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 90 C; CAS no: 630193; Active phase: HP-1; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M.; Kowalska, T., Temperature dependence of Kovats indices in gas chromatography revisited, J. Chromatogr. A, 973, 2002, 135-142.) NIST Spectra nist ri
      586.08 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 630193; Active phase: HP-1; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M.; Kowalska, T., Temperature dependence of Kovats indices in gas chromatography revisited, J. Chromatogr. A, 973, 2002, 135-142.) NIST Spectra nist ri
      582 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 50 C; CAS no: 630193; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      583 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 630193; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      584 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 90 C; CAS no: 630193; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      586 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 630193; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      564 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 630193; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      575 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 630193; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      822.6 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 630193; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      826.7 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 70 C; CAS no: 630193; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      831.1 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 630193; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
      835.6 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 630193; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Heberger, K.; Gorgenyi, M., Principal component analysis of Kovats indices for carbonyl compounds in capillary gas chromatography, J. Chromatogr., 845, 1999, 21-31.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      566 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 630193; Active phase: Apieson L; Carrier gas: not specified; Substrate: not specified; Data type: Normal alkane RI; Authors: Kurdina, Z.G.; Markovich, V.E.; Sakharov, V.M., Gas chromatography of cyclic O-containing compounds, in Gas chromatography, Issue # 10, NIITEKhim, Moscow, 1969, 128-133.) NIST Spectra nist ri
    • Retention Index (Linear):

      809 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 30 C; End T: 160 C; End time: 5 min; CAS no: 630193; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Beauchene, D.; Grua-Priol, J.; Lamer, T.; Demaimay, M.; Quemeneur, F., Concentration by pervaporation of aroma compounds from Fucus serratus, J. Sci. Food Agric., 75, 2000, 451-458.) 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: 77.5±0.0 °C at 760 mmHg
Vapour Pressure: 96.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.8±3.0 kJ/mol
Flash Point: -13.2±7.8 °C
Index of Refraction: 1.384
Molar Refractivity: 25.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.91
ACD/KOC (pH 5.5): 124.09
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.91
ACD/KOC (pH 7.4): 124.09
Polar Surface Area: 17 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 22.1±3.0 dyne/cm
Molar Volume: 108.4±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  84.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -73.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  96.7  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  6 deg C
    BP  (exp database):  77.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.209e+004
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.064E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -2.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8072
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8190  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7667  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9361
   Biowin6 (MITI Non-Linear Model):   0.9623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3857
 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):  1.25E+004 Pa (93.8 mm Hg)
  Log Koa (Koawin est  ): 3.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-010 
       Octanol/air (Koa) model:  5.98E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.66E-009 
       Mackay model           :  1.92E-008 
       Octanol/air (Koa) model:  4.79E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3511 E-12 cm3/molecule-sec
      Half-Life =     0.479 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.39E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.097
      Log Koc:  0.785 

 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 = 0.221 (BCF = 1.664)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.000159 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.364  hours
    Half-Life from Model Lake :      125.4  hours   (5.226 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:                7.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.36            9.69         1000       
   Water     46.3            360          1000       
   Soil      50.3            720          1000       
   Sediment  0.0974          3.24e+003    0          
     Persistence Time: 219 hr




                    

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