ChemSpider 2D Image | bombykol | C16H30O

bombykol

  • Molecular FormulaC16H30O
  • Average mass238.409 Da
  • Monoisotopic mass238.229660 Da
  • ChemSpider ID392860
  • Double-bond stereo - Double-bond stereo


More details:






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

(10E,12Z)-10,12-Hexadecadien-1-ol [German] [ACD/IUPAC Name]
(10E,12Z)-10,12-Hexadecadien-1-ol [ACD/IUPAC Name]
(10E,12Z)-10,12-Hexadécadién-1-ol [French] [ACD/IUPAC Name]
10,12-Hexadecadien-1-ol, (10E,12Z)- [ACD/Index Name]
bombykol [Wiki]
(E,Z)-10,12-hexadecadien-1-ol
(10E,?12Z)?-10,?12-?Hexadecadien-?1-?ol
(10E,12Z)-hexadeca-10,12-dien-1-ol
(10E,12Z)-hexadecadien-1-ol
(10E,12Z)HEXADECADIEN-1-OL
More...

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

BRN 1709333 [DBID]
LMFA05000007 [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1919 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 100 C; End T: 240 C; End time: 15 min; Start time: 2 min; CAS no: 1002944; Active phase: HP-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Naka, H.; van Vang, L.; Inomata, S.-I.; Ando, T.; Kimura, T.; Honda, H.; Tsuchida, K.; Sakurai, H., Sex pheromone of the persimmon fruit moth, Stathmopoda masinissa: identification and laboratory bioassay of (4E, 6Z)-4,6-hexadecadien-1-ol derivatives, J. Chem. Ecol., 29(11), 2003, 2447-2459.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 298.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.4±6.0 kJ/mol
Flash Point: 133.5±8.3 °C
Index of Refraction: 1.473
Molar Refractivity: 77.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8089.79
ACD/KOC (pH 5.5): 21821.87
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 8089.79
ACD/KOC (pH 7.4): 21821.87
Polar Surface Area: 20 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 277.4±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-006  (Modified Grain method)
    Subcooled liquid VP: 1.12E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3663
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-004  atm-m3/mole
   Group Method:   3.54E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.873E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -2.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9012
   Biowin2 (Non-Linear Model)     :   0.9299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1306  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9023  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7327
   Biowin6 (MITI Non-Linear Model):   0.8183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5633
 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):  0.00149 Pa (1.12E-005 mm Hg)
  Log Koa (Koawin est  ): 8.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00201 
       Octanol/air (Koa) model:  6.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0677 
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  0.00505 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.6660 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.804 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): 0.103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3786
      Log Koc:  3.578 

 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 = 2.654 (BCF = 451.1)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.000189 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.359  hours
    Half-Life from Model Lake :      198.8  hours   (8.285 days)

 Removal In Wastewater Treatment:
    Total removal:              93.10  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0288          0.56         1000       
   Water     5.73            360          1000       
   Soil      34.7            720          1000       
   Sediment  59.5            3.24e+003    0          
     Persistence Time: 999 hr




                    

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