ChemSpider 2D Image | undec-2-enol | C11H22O


  • Molecular FormulaC11H22O
  • Average mass170.292 Da
  • Monoisotopic mass170.167068 Da
  • ChemSpider ID4517104
  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Undecen-1-ol [ACD/IUPAC Name]
(2E)-2-Undecen-1-ol [German] [ACD/IUPAC Name]
(2E)-2-Undécén-1-ol [French] [ACD/IUPAC Name]
2-Undecen-1-ol [ACD/Index Name] [ACD/IUPAC Name]
2-Undecen-1-ol, (2E)- [ACD/Index Name]
2-Undecen-1-ol, (E)-

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

AI3-34386 [DBID]
AI3-36047 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 246.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.2±6.0 kJ/mol
Flash Point: 104.5±5.5 °C
Index of Refraction: 1.455
Molar Refractivity: 54.6±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): 3.71
ACD/BCF (pH 5.5): 390.57
ACD/KOC (pH 5.5): 2493.09
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 390.57
ACD/KOC (pH 7.4): 2493.09
Polar Surface Area: 20 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 201.2±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00154  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  67.15
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.33 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 :   6.38E-005  atm-m3/mole
   Group Method:   6.58E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.139E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -2.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.644
      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)    :   0.7748
   Biowin6 (MITI Non-Linear Model):   0.8934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6324
 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):  0.207 Pa (0.00155 mm Hg)
  Log Koa (Koawin est  ): 6.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-005 
       Octanol/air (Koa) model:  1.08E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000524 
       Mackay model           :  0.00116 
       Octanol/air (Koa) model:  8.65E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.3392 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  76.9392 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.851 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.668 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000842 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.4
      Log Koc:  2.249 

 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 = 1.429 (BCF = 26.86)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.31  hours
    Half-Life from Model Lake :      254.6  hours   (10.61 days)

 Removal In Wastewater Treatment:
    Total removal:              34.65  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.14  percent
    Total to Air:                2.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.255           1.35         1000       
   Water     24.9            208          1000       
   Soil      72.6            416          1000       
   Sediment  2.31            1.87e+003    0          
     Persistence Time: 275 hr


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