ChemSpider 2D Image | 77JZM5516Z | C16H34O

77JZM5516Z

  • Molecular FormulaC16H34O
  • Average mass242.441 Da
  • Monoisotopic mass242.260971 Da
  • ChemSpider ID11893

More details:






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

1-(Octyloxy)octan [German] [ACD/IUPAC Name]
1-(Octyloxy)octane [ACD/IUPAC Name]
1-(Octyloxy)octane [French] [ACD/IUPAC Name]
1,1'-Oxybisoctane
211-112-6 [EINECS]
629-82-3 [RN]
77JZM5516Z
Caprylic ether
Dicaprylyl ether
More...

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

249599_ALDRICH [DBID]
42380_FLUKA [DBID]
AI3-09528 [DBID]
BRN 1748226 [DBID]
NSC 28948 [DBID]
NSC28948 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IVN-MUS LD50 1182 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1688 (estimated with error: 68) NIST Spectra mainlib_108182, replib_11704, replib_22890, replib_233121
    • Retention Index (Linear):

      1657 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 629823; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1760 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 629823; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1761 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>5C/min=>220(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 629823; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1763 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 629823; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) 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: 286.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 113.5±7.1 °C
Index of Refraction: 1.434
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.36
ACD/LogD (pH 5.5): 7.16
ACD/BCF (pH 5.5): 162580.92
ACD/KOC (pH 5.5): 186921.95
ACD/LogD (pH 7.4): 7.16
ACD/BCF (pH 7.4): 162580.92
ACD/KOC (pH 7.4): 186921.95
Polar Surface Area: 9 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 299.0±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) =  6.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00843  (Modified Grain method)
    MP  (exp database):  -7.6 deg C
    BP  (exp database):  283 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03067
       log Kow used: 6.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055927 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-002  atm-m3/mole
   Group Method:   5.73E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.768E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.94  (KowWin est)
  Log Kaw used:  0.270  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5016
   Biowin2 (Non-Linear Model)     :   0.4561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2514  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0263  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6850
   Biowin6 (MITI Non-Linear Model):   0.8132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1481
 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):  1.12 Pa (0.00843 mm Hg)
  Log Koa (Koawin est  ): 6.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E-006 
       Octanol/air (Koa) model:  1.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.64E-005 
       Mackay model           :  0.000213 
       Octanol/air (Koa) model:  9.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9939 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6810
      Log Koc:  3.833 

 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 = 3.146 (BCF = 1398)
       log Kow used: 6.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.0573 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.605  hours
    Half-Life from Model Lake :      148.1  hours   (6.17 days)

 Removal In Wastewater Treatment:
    Total removal:              94.49  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    89.42  percent
    Total to Air:                4.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.522           7.13         1000       
   Water     6.34            208          1000       
   Soil      32.1            416          1000       
   Sediment  61              1.87e+003    0          
     Persistence Time: 622 hr




                    

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