ChemSpider 2D Image | (2Z,4Z)-2,4-Undecadien-1-ol | C11H20O

(2Z,4Z)-2,4-Undecadien-1-ol

  • Molecular FormulaC11H20O
  • Average mass168.276 Da
  • Monoisotopic mass168.151413 Da
  • ChemSpider ID4941460
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z,4Z)-2,4-Undecadien-1-ol [ACD/IUPAC Name]
(2Z,4Z)-2,4-Undecadien-1-ol [German] [ACD/IUPAC Name]
(2Z,4Z)-2,4-Undécadién-1-ol [French] [ACD/IUPAC Name]
2,4-Undecadien-1-ol, (2Z,4Z)- [ACD/Index Name]
(2Z,4Z)-UNDECA-2,4-DIEN-1-OL
2,4-Undecadien-1-ol [ACD/Index Name] [ACD/IUPAC Name]
2,4-Undecadien-1-ol (mixture of stereoisomers)
59376-58-8 [RN]
undeca-2,4-dienol

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

AI3-34390 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 256.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 57.4±6.0 kJ/mol
Flash Point: 98.5±15.0 °C
Index of Refraction: 1.473
Molar Refractivity: 54.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 329.98
ACD/KOC (pH 5.5): 2209.71
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 329.98
ACD/KOC (pH 7.4): 2209.71
Polar Surface Area: 20 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 194.8±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0011  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  104.8
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.77 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 :   4.57E-005  atm-m3/mole
   Group Method:   1.44E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.324E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -2.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9346
   Biowin2 (Non-Linear Model)     :   0.9729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2856  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0035  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6943
   Biowin6 (MITI Non-Linear Model):   0.7993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4334
 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):  0.149 Pa (0.00112 mm Hg)
  Log Koa (Koawin est  ): 6.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-005 
       Octanol/air (Koa) model:  9.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000725 
       Mackay model           :  0.0016 
       Octanol/air (Koa) model:  7.45E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.1131 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.844 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.000000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.570 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00116 (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 = 2.263 (BCF = 183.4)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.94  hours
    Half-Life from Model Lake :      304.5  hours   (12.69 days)

 Removal In Wastewater Treatment:
    Total removal:              25.32  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.21  percent
    Total to Air:                1.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.107           0.569        1000       
   Water     25.7            208          1000       
   Soil      72.7            416          1000       
   Sediment  1.54            1.87e+003    0          
     Persistence Time: 274 hr




                    

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