ChemSpider 2D Image | 9-Octadecene-1,12-diol | C18H36O2

9-Octadecene-1,12-diol

  • Molecular FormulaC18H36O2
  • Average mass284.477 Da
  • Monoisotopic mass284.271515 Da
  • ChemSpider ID4576179

  • Double-bond stereo - Double-bond stereo

More details:

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

(9E)-9-Octadecen-1,12-diol [German] [ACD/IUPAC Name]
(9E)-9-Octadecene-1,12-diol [ACD/IUPAC Name]
(9E)-9-Octadécène-1,12-diol [French] [ACD/IUPAC Name]
9-Octadecene-1,12-diol [ACD/Index Name] [ACD/IUPAC Name]
9-Octadecene-1,12-diol, (9E)- [ACD/Index Name]
Octadec-9-ene-1,12-diol
"OCTADEC-9-ENE-1,12-DIOL"
(9E)-OCTADEC-9-ENE-1,12-DIOL
(E)-octadec-9-ene-1,12-diol
1577-55-5 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 413.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.9±6.0 kJ/mol
Flash Point: 179.1±16.4 °C
Index of Refraction: 1.475
Molar Refractivity: 88.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7311.32
ACD/KOC (pH 5.5): 20297.33
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7311.32
ACD/KOC (pH 7.4): 20297.33
Polar Surface Area: 40 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 314.7±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) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-008  (Modified Grain method)
    Subcooled liquid VP: 1.47E-007 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):  0.05488
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-005  atm-m3/mole
   Group Method:   6.14E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.207E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  -3.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0380
   Biowin2 (Non-Linear Model)     :   0.9547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1888  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9653  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8420
   Biowin6 (MITI Non-Linear Model):   0.9098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7553
 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):  1.96E-005 Pa (1.47E-007 mm Hg)
  Log Koa (Koawin est  ): 9.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.00132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.847 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.0952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.7177 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  96.3177 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.447 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.333 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): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  630.9
      Log Koc:  2.800 

 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 = 2.705 (BCF = 506.4)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      94.01  hours   (3.917 days)
    Half-Life from Model Lake :       1167  hours   (48.63 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.45  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0512          1.22         1000       
   Water     5.53            360          1000       
   Soil      33              720          1000       
   Sediment  61.4            3.24e+003    0          
     Persistence Time: 1.09e+003 hr

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