ChemSpider 2D Image | 1-Undecen-3-ol | C11H22O

1-Undecen-3-ol

  • Molecular FormulaC11H22O
  • Average mass170.292 Da
  • Monoisotopic mass170.167068 Da
  • ChemSpider ID2283832

More details:

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

1-Undecen-3-ol [ACD/Index Name] [ACD/IUPAC Name]
1-Undecen-3-ol [German] [ACD/IUPAC Name]
1-Undécén-3-ol [French] [ACD/IUPAC Name]
252-515-7 [EINECS]
35329-42-1 [RN]
Undec-1-en-3-ol
MFCD09753698

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1293 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.13 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 30 C; End T: 280 C; End time: 3 min; Start time: 2 min; CAS no: 35329421; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Ramarathnam, N.; Rubin, L.J.; Diosady, L.L., Studies on meat flavor. 4. Fractionation, characterization, and quantitation of volatiles from uncured and cured beef and chicken, J. Agric. Food Chem., 41(6), 1993, 939-945.) 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: 229.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.1±6.0 kJ/mol
Flash Point: 88.7±5.2 °C
Index of Refraction: 1.447
Molar Refractivity: 54.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 451.91
ACD/KOC (pH 5.5): 2767.50
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 451.91
ACD/KOC (pH 7.4): 2767.50
Polar Surface Area: 20 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 203.1±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00675  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  66.48
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.585 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.275E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -2.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9336
   Biowin2 (Non-Linear Model)     :   0.9721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2811  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0006  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6809
   Biowin6 (MITI Non-Linear Model):   0.8355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3671
 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):  0.852 Pa (0.00639 mm Hg)
  Log Koa (Koawin est  ): 6.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52E-006 
       Octanol/air (Koa) model:  1.3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000127 
       Mackay model           :  0.000282 
       Octanol/air (Koa) model:  0.000104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.5861 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.879 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000204 (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 = 1.433 (BCF = 27.1)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.45  hours
    Half-Life from Model Lake :        278  hours   (11.58 days)

 Removal In Wastewater Treatment:
    Total removal:              34.87  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.67  percent
    Total to Air:                1.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.815           4.6          1000       
   Water     25              208          1000       
   Soil      71.8            416          1000       
   Sediment  2.36            1.87e+003    0          
     Persistence Time: 278 hr

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