ChemSpider 2D Image | 5,7-Octadecadiynoic acid | C18H28O2

5,7-Octadecadiynoic acid

  • Molecular FormulaC18H28O2
  • Average mass276.414 Da
  • Monoisotopic mass276.208923 Da
  • ChemSpider ID4472077

More details:

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

136667-54-4 [RN]
5,7-Octadecadiinsäure [German] [ACD/IUPAC Name]
5,7-Octadecadiynoic acid [ACD/Index Name] [ACD/IUPAC Name]
Acide 5,7-octadécadiynoïque [French] [ACD/IUPAC Name]
"5,7-OCTADECADIYNOIC ACID"
"OCTADECA-5,7-DIYNOIC ACID"
5,7-OCTADECADIYNOICACID
Octadeca-5,7-diynoic acid

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

LMFA01030522 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 439.9±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±6.0 kJ/mol
    Flash Point: 207.8±18.7 °C
    Index of Refraction: 1.490
    Molar Refractivity: 83.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 7.05
    ACD/LogD (pH 5.5): 5.59
    ACD/BCF (pH 5.5): 5992.29
    ACD/KOC (pH 5.5): 9166.43
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 94.19
    ACD/KOC (pH 7.4): 144.08
    Polar Surface Area: 37 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 286.9±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) =  7.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-007  (Modified Grain method)
    Subcooled liquid VP: 8.87E-006 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):  0.04002
       log Kow used: 7.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.068032 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.890E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.05  (KowWin est)
  Log Kaw used:  -4.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7971
   Biowin2 (Non-Linear Model)     :   0.8278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2513  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1036  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6643
   Biowin6 (MITI Non-Linear Model):   0.7013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9374
 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):  0.00118 Pa (8.87E-006 mm Hg)
  Log Koa (Koawin est  ): 11.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00254 
       Octanol/air (Koa) model:  0.0471 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0839 
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  0.79 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.4997 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.484 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.167E+004
      Log Koc:  4.067 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      682.4  hours   (28.43 days)
    Half-Life from Model Lake :       7584  hours   (316 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.206           2.97         1000       
   Water     6.26            208          1000       
   Soil      31.3            416          1000       
   Sediment  62.3            1.87e+003    0          
     Persistence Time: 651 hr

    Click to predict properties on the Chemicalize site


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