ChemSpider 2D Image | Undecan-6-ol | C11H24O

Undecan-6-ol

  • Molecular FormulaC11H24O
  • Average mass172.308 Da
  • Monoisotopic mass172.182709 Da
  • ChemSpider ID29719

More details:

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

1698426 [Beilstein]
23708-56-7 [RN]
245-837-4 [EINECS]
6-Undecanol [ACD/Index Name]
6-Undecanol [German] [ACD/Index Name] [ACD/IUPAC Name]
6-Undécanol [French] [ACD/IUPAC Name]
QY5&5 [WLN]
Undecan-6-ol [ACD/IUPAC Name]
[23708-56-7] [RN]
1-Pentylhexanol
More...

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

AI3-35684 [DBID]
NSC158434 [DBID]
ZINC01605992 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1277 (estimated with error: 41) NIST Spectra mainlib_187832, replib_114322, replib_6773, replib_234292
      1275 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 220 C; Start time: 4 min; CAS no: 23708567; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.; Perrino, C., Jr.; Buttery, R., Volatile constituents of used frying oils, J. Agric. Food Chem., 44, 1996, 654-660.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1281 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 23708567; Active phase: OV-101; Data type: Normal alkane RI; Authors: Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 62, 1990, 2676-2684., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 23708567; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1660 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 23708567; Active phase: PEG-20M; Data type: Normal alkane RI; Authors: Qin, Z., Relationship between the molecular structure and gas chromatographic retention index of alcohol isomer, J. Xuzhou Norm. Univ. (Nat. Sci. Edn.), 27(2), 2009, 88-90.) NIST Spectra nist ri
      1640 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 80 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 23708567; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 62, 1990, 2676-2684., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 23708567; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 229.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.2±6.0 kJ/mol
Flash Point: 94.0±6.5 °C
Index of Refraction: 1.437
Molar Refractivity: 54.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 640.54
ACD/KOC (pH 5.5): 3552.44
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 640.54
ACD/KOC (pH 7.4): 3552.44
Polar Surface Area: 20 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 208.0±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0124  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -3.5 deg C
    BP  (exp database):  229 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  49.73
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-005  atm-m3/mole
   Group Method:   1.81E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.653E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -2.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0411
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5750  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2667  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7061
   Biowin6 (MITI Non-Linear Model):   0.8733
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2163
 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):  1.53 Pa (0.0115 mm Hg)
  Log Koa (Koawin est  ): 6.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-006 
       Octanol/air (Koa) model:  1.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-005 
       Mackay model           :  0.000156 
       Octanol/air (Koa) model:  0.000107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5231 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  155.8
      Log Koc:  2.192 

 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 = 1.538 (BCF = 34.51)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.93  hours
    Half-Life from Model Lake :      240.2  hours   (10.01 days)

 Removal In Wastewater Treatment:
    Total removal:              42.11  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.57  percent
    Total to Air:                2.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.93            11.9         1000       
   Water     24.1            208          1000       
   Soil      70.9            416          1000       
   Sediment  3.07            1.87e+003    0          
     Persistence Time: 282 hr

Click to predict properties on the Chemicalize site


Advertisement