ChemSpider 2D Image | 5-Undecanol | C11H24O

5-Undecanol

  • Molecular FormulaC11H24O
  • Average mass172.308 Da
  • Monoisotopic mass172.182709 Da
  • ChemSpider ID89117

More details:






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

37493-70-2 [RN]
5-Undecanol [ACD/Index Name] [ACD/IUPAC Name]
5-Undecanol [German] [ACD/Index Name] [ACD/IUPAC Name]
5-Undécanol [French] [ACD/IUPAC Name]
Undecan-5-ol
[37493-70-2] [RN]
253-529-6 [EINECS]
MFCD00046719 [MDL number]
n-Butyl n-hexyl carbinol
UNDECAN-5-OL|UNDECAN-5-OL
More...

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

AI3-35683 [DBID]
NSC158512 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L04019
  • Gas Chromatography
    • Retention Index (Kovats):

      1277 (estimated with error: 41) NIST Spectra mainlib_231038, replib_113744
    • Retention Index (Normal Alkane):

      1376 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 37493702; Active phase: OV-101; 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
      1671 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 37493702; 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

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): 3.83
ACD/BCF (pH 5.5): 476.71
ACD/KOC (pH 5.5): 2875.38
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 476.71
ACD/KOC (pH 7.4): 2875.38
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




                    

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