ChemSpider 2D Image | 3,5-DIMETHYL-3-HEXANOL | C8H18O

3,5-DIMETHYL-3-HEXANOL

  • Molecular FormulaC8H18O
  • Average mass130.228 Da
  • Monoisotopic mass130.135757 Da
  • ChemSpider ID88736

More details:






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

224-136-7 [EINECS]
3,5-Dimethyl-3-hexanol [German] [ACD/IUPAC Name]
3,5-DIMETHYL-3-HEXANOL [ACD/IUPAC Name]
3,5-Diméthyl-3-hexanol [French] [ACD/IUPAC Name]
3,5-dimethylhexan-3-ol
3-Hexanol, 3,5-dimethyl- [ACD/Index Name]
4209-91-0 [RN]
MFCD00021823 [MDL number]
19113-78-1 [RN]
2,4-Dimethyl-4-hexanol
More...

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

AI3-24973 [DBID]
NSC 95422 [DBID]
NSC95422 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar B20141
      36/37/38 Alfa Aesar B20141
      H315-H319-H335 Alfa Aesar B20141
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20141
      Warning Alfa Aesar B20141
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B20141
  • Gas Chromatography
    • Retention Index (Kovats):

      844 (estimated with error: 41) NIST Spectra mainlib_237007, replib_2819, replib_114001
    • Retention Index (Normal Alkane):

      883 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4209910; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4209910; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Feng, H.; Mu, L.-L., Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index, Chem. Ind. Engineering (Chinese), 24(2), 2007, 161-168., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4209910; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) 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: 152.5±0.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.3±6.0 kJ/mol
Flash Point: 56.6±8.2 °C
Index of Refraction: 1.425
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.72
ACD/KOC (pH 5.5): 431.75
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.72
ACD/KOC (pH 7.4): 431.75
Polar Surface Area: 20 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 158.5±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  150.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  152 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1716
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3163.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-005  atm-m3/mole
   Group Method:   4.99E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -2.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5016
   Biowin2 (Non-Linear Model)     :   0.3627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6993  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4421
   Biowin6 (MITI Non-Linear Model):   0.5005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0697
 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):  144 Pa (1.08 mm Hg)
  Log Koa (Koawin est  ): 5.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-008 
       Octanol/air (Koa) model:  8.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-007 
       Mackay model           :  1.67E-006 
       Octanol/air (Koa) model:  6.46E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4596 E-12 cm3/molecule-sec
      Half-Life =     0.933 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.21E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.56
      Log Koc:  1.219 

 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 = 1.318 (BCF = 20.8)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.72  hours
    Half-Life from Model Lake :      343.5  hours   (14.31 days)

 Removal In Wastewater Treatment:
    Total removal:               5.09  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.34  percent
    Total to Air:                1.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.984           18.9         1000       
   Water     20.7            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.212           8.1e+003     0          
     Persistence Time: 888 hr




                    

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