ChemSpider 2D Image | 2,5-Hexanediol | C6H14O2

2,5-Hexanediol

  • Molecular FormulaC6H14O2
  • Average mass118.174 Da
  • Monoisotopic mass118.099380 Da
  • ChemSpider ID17052

More details:






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

2,5-Hexandiol [German] [ACD/IUPAC Name]
2,5-Hexanediol [ACD/Index Name] [ACD/IUPAC Name]
2,5-Hexanediol [French] [ACD/Index Name] [ACD/IUPAC Name]
2,5-Hexanediol, (±)-
Hexane-2,5-diol
"2,5-HEXANEDIOL"|"HEXANE-2,5-DIOL"
"HEXANE-2,5-DIOL"
(2R,5R)-Hexane-2,5-diol
(2S,5S)-(+)-Hexane-2,5-diol
(2S,5S)-(+)-HEXANEDIOL
More...

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

50788_FLUKA [DBID]
52808_FLUKA [DBID]
AI3-07556 [DBID]
BRN 1719248 [DBID]
H11904_ALDRICH [DBID]
MFCD00004557 [DBID]
NSC 3699 [DBID]
NSC3699 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/37/38 Alfa Aesar B25470
      26-36/37 Alfa Aesar B25470
      GHS07 Biosynth W-106994
      H302; H315; H319; H335 Biosynth W-106994
      H302-H315-H319-H335 Alfa Aesar B25470
      P261; P305+P351+P338 Biosynth W-106994
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B25470
      Warning Alfa Aesar B25470
      Warning Biosynth W-106994
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B25470
    • Chemical Class:

      A glycol that is hexane substituted by hydroxy groups at positions 2 and 5. ChEBI CHEBI:84894
  • Gas Chromatography
    • Retention Index (Kovats):

      942 (estimated with error: 41) NIST Spectra mainlib_2039, replib_20411, replib_197022
    • Retention Index (Normal Alkane):

      907 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 30C=>55C/min=>85C=>1C/min=>145C=>3C/min=>250C; CAS no: 2935446; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Guyot, C.; Bouseta, A.; Scheirman, V.; Collin, S., Floral origin markers of chestnut and lime tree honeys, J. Agric. Food Chem., 46, 1998, 625-633.) NIST Spectra nist ri
      942 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 0 C; End T: 250 C; CAS no: 2935446; Active phase: DB-1; Data type: Normal alkane RI; Authors: Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 33(2), 1985, 249-254.) NIST Spectra nist ri
    • Retention Index (Linear):

      1853 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; CAS no: 2935446; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Wu, Y.; Osajima, Y., Aroma compounds from aqueous solution of Haze (Rhus succedanea) honey determined by adsorptive column chromatography, J. Agric. Food Chem., 44, 1996, 3913-3918.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 213.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.3±6.0 kJ/mol
Flash Point: 101.7±0.0 °C
Index of Refraction: 1.445
Molar Refractivity: 32.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.33
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.08
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.08
Polar Surface Area: 40 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 123.3±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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0103  (Modified Grain method)
    MP  (exp database):  43 deg C
    BP  (exp database):  218 deg C
    Subcooled liquid VP: 0.0149 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.024e+004
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6313e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-007  atm-m3/mole
   Group Method:   6.14E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.296E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -4.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0087
   Biowin2 (Non-Linear Model)     :   0.9725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2580  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9361  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6812
   Biowin6 (MITI Non-Linear Model):   0.8606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6627
 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):  1.99 Pa (0.0149 mm Hg)
  Log Koa (Koawin est  ): 5.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-006 
       Octanol/air (Koa) model:  6.17E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-005 
       Mackay model           :  0.000121 
       Octanol/air (Koa) model:  4.93E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1441 E-12 cm3/molecule-sec
      Half-Life =     0.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1569  hours   (65.37 days)
    Half-Life from Model Lake : 1.721E+004  hours   (716.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.97            12.7         1000       
   Water     40.8            208          1000       
   Soil      57.1            416          1000       
   Sediment  0.0733          1.87e+003    0          
     Persistence Time: 251 hr




                    

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