ChemSpider 2D Image | 1-Ethoxyhexane | C8H18O

1-Ethoxyhexane

  • Molecular FormulaC8H18O
  • Average mass130.228 Da
  • Monoisotopic mass130.135757 Da
  • ChemSpider ID100290

More details:






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

1-Ethoxyhexan [German] [ACD/IUPAC Name]
1-Ethoxyhexane [ACD/IUPAC Name]
1-Éthoxyhexane [French] [ACD/IUPAC Name]
Ether, ethyl hexyl
Ethyl hexyl ether
Hexane, 1-ethoxy- [ACD/Index Name]
1-Ethoxy-hexane
5756-43-4 [RN]
70879-83-3 [RN]
ALCOHOLS, C6-12, ETHOXYLATED
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HSDB 90 [DBID]
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      892 (estimated with error: 68) NIST Spectra mainlib_2845, replib_28665
    • Retention Index (Normal Alkane):

      882 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 5756434; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A.; Herzschuh, R., Correlation of the Increments of Gas Chromatographic Retention Indices with the Differences of Innermolecular Energies of Reagents and Products of Chemical Reactions, Zh. Org. Khim. (Rus.), 32(11), 1996, 1685-1691, In original 1685-1691.) 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: 135.5±0.0 °C at 760 mmHg
Vapour Pressure: 9.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.8±3.0 kJ/mol
Flash Point: 31.2±5.7 °C
Index of Refraction: 1.404
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 160.41
ACD/KOC (pH 5.5): 1318.58
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 160.41
ACD/KOC (pH 7.4): 1318.58
Polar Surface Area: 9 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 24.1±3.0 dyne/cm
Molar Volume: 167.0±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  143 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  244.9
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  594.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-003  atm-m3/mole
   Group Method:   3.62E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.891E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -0.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4466
   Biowin2 (Non-Linear Model)     :   0.3950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2010  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9192  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6235
   Biowin6 (MITI Non-Linear Model):   0.7815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2579
 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):  859 Pa (6.44 mm Hg)
  Log Koa (Koawin est  ): 3.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E-009 
       Octanol/air (Koa) model:  1.3E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.26E-007 
       Mackay model           :  2.8E-007 
       Octanol/air (Koa) model:  1.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3443 E-12 cm3/molecule-sec
      Half-Life =     0.501 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.03E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.86
      Log Koc:  1.706 

 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 = 1.620 (BCF = 41.73)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.00362 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.349  hours
    Half-Life from Model Lake :      110.4  hours   (4.6 days)

 Removal In Wastewater Treatment:
    Total removal:              60.41  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     3.85  percent
    Total to Air:               56.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.71            12           1000       
   Water     30              360          1000       
   Soil      64.8            720          1000       
   Sediment  0.51            3.24e+003    0          
     Persistence Time: 213 hr




                    

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