ChemSpider 2D Image | 2,3-DIMETHYLBUTANOL | C6H14O

2,3-DIMETHYLBUTANOL

  • Molecular FormulaC6H14O
  • Average mass102.175 Da
  • Monoisotopic mass102.104462 Da
  • ChemSpider ID27560

More details:






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

19550-30-2 [RN]
1-Butanol, 2,3-dimethyl- [ACD/Index Name]
1-Butanol, 2,3-dimethyl-,
2,3-Dimethyl-1-butanol [ACD/IUPAC Name]
2,3-Dimethyl-1-butanol [German] [ACD/IUPAC Name]
2,3-Diméthyl-1-butanol [French] [ACD/IUPAC Name]
2,3-Dimethylbutan-1-ol
2,3-DIMETHYLBUTANOL
243-153-0 [EINECS]
Methylisobutyl carbinol
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      732 (estimated with error: 41, Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 19550302; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S., Gas Chromatographic Retention Indices for C6 Alkanols on OV-101 and Carbowax 20M Capillary Columns, Chromatographia, 23(1), 1987, 50-52., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 90 C; CAS no: 19550302; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S., Gas Chromatographic Retention Indices for C6 Alkanols on OV-101 and Carbowax 20M Capillary Columns, Chromatographia, 23(1), 1987, 50-52.) NIST Spectra mainlib_237183, replib_113688, replib_194176
      1290 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 19550302; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S., Gas Chromatographic Retention Indices for C6 Alkanols on OV-101 and Carbowax 20M Capillary Columns, Chromatographia, 23(1), 1987, 50-52.) NIST Spectra nist ri
      1291 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Start T: 90 C; CAS no: 19550302; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S., Gas Chromatographic Retention Indices for C6 Alkanols on OV-101 and Carbowax 20M Capillary Columns, Chromatographia, 23(1), 1987, 50-52.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      835.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 19550302; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) 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: 142.0±0.0 °C at 760 mmHg
Vapour Pressure: 2.3±0.5 mmHg at 25°C
Enthalpy of Vaporization: 44.2±6.0 kJ/mol
Flash Point: 38.6±8.7 °C
Index of Refraction: 1.412
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.85
ACD/KOC (pH 5.5): 137.95
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.85
ACD/KOC (pH 7.4): 137.95
Polar Surface Area: 20 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 25.4±3.0 dyne/cm
Molar Volume: 125.8±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  132.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.38e+004
       log Kow used: 1.68 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.36e+004 mg/L (25 deg C)
        Exper. Ref:  WAKITA,K ET AL (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20042 mg/L
    Wat Sol (Exper. database match) =  43600.00
       Exper. Ref:  WAKITA,K ET AL (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-005  atm-m3/mole
   Group Method:   2.81E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.507E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -3.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8576
   Biowin2 (Non-Linear Model)     :   0.9356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1333  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8298  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5186
   Biowin6 (MITI Non-Linear Model):   0.7044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4244
 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):  436 Pa (3.27 mm Hg)
  Log Koa (Koawin est  ): 4.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E-009 
       Octanol/air (Koa) model:  1.63E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.49E-007 
       Mackay model           :  5.5E-007 
       Octanol/air (Koa) model:  1.31E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9839 E-12 cm3/molecule-sec
      Half-Life =     1.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.99E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.245
      Log Koc:  0.795 

 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 = 0.591 (BCF = 3.896)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      34.66  hours   (1.444 days)
    Half-Life from Model Lake :      462.8  hours   (19.29 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.77            25.7         1000       
   Water     35.5            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.0942          3.24e+003    0          
     Persistence Time: 376 hr




                    

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