ChemSpider 2D Image | 3-ETHYL HEXANOL-3 | C8H18O

3-ETHYL HEXANOL-3

  • Molecular FormulaC8H18O
  • Average mass130.228 Da
  • Monoisotopic mass130.135757 Da
  • ChemSpider ID123993

More details:






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

19780-44-0 [RN]
3-ETHYL HEXANOL-3
3-Hexanol, 4-ethyl- [ACD/Index Name]
4-Ethyl-3-hexanol [ACD/IUPAC Name]
4-Ethyl-3-hexanol [German] [ACD/IUPAC Name]
4-Éthyl-3-hexanol [French] [ACD/IUPAC Name]
4-ethylhexan-3-ol
MFCD00021917 [MDL number]
(3S)-4-Ethyl-3-hexanol [ACD/IUPAC Name]
[4-(DIMETHYLAMINO)PHENYL]UREA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC96958 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      23-26-37-60 Alfa Aesar A19924
      26-36/37/39 Alfa Aesar A19924
      36/37/38 Alfa Aesar A19924
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A19924
      H315-H319-H335 Alfa Aesar A19924
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A19924
      Warning Alfa Aesar A19924
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A19924
  • Gas Chromatography
    • Retention Index (Kovats):

      915 (estimated with error: 41) NIST Spectra mainlib_113776
    • Retention Index (Normal Alkane):

      953 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 19780440; 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: 19780440; 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: 19780440; 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: 171.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.5±6.0 kJ/mol
Flash Point: 64.2±8.7 °C
Index of Refraction: 1.424
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.70
ACD/KOC (pH 5.5): 394.28
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.70
ACD/KOC (pH 7.4): 394.28
Polar Surface Area: 20 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 158.8±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.453  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1594
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2154.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-005  atm-m3/mole
   Group Method:   7.73E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.870E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -2.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8443
   Biowin2 (Non-Linear Model)     :   0.9070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0713  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7893  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5340
   Biowin6 (MITI Non-Linear Model):   0.7145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4764
 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):  53.9 Pa (0.404 mm Hg)
  Log Koa (Koawin est  ): 5.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.57E-008 
       Octanol/air (Koa) model:  8.85E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.01E-006 
       Mackay model           :  4.46E-006 
       Octanol/air (Koa) model:  7.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9710 E-12 cm3/molecule-sec
      Half-Life =     0.595 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.23E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.31
      Log Koc:  1.368 

 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 = 1.347 (BCF = 22.23)
       log Kow used: 2.66 (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:               5.24  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       1.46            14.3         1000       
   Water     25.3            360          1000       
   Soil      73              720          1000       
   Sediment  0.23            3.24e+003    0          
     Persistence Time: 435 hr




                    

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