ChemSpider 2D Image | ODYA | C18H28O2

ODYA

  • Molecular FormulaC18H28O2
  • Average mass276.414 Da
  • Monoisotopic mass276.208923 Da
  • ChemSpider ID1855

More details:






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

2012-14-8 [RN]
9,12-Octadecadiinsäure [German] [ACD/IUPAC Name]
9,12-Octadecadiynoic acid [ACD/IUPAC Name]
Acide 9,12-octadécadiynoïque [French] [ACD/IUPAC Name]
MFCD00797685 [MDL number]
octadeca-9,12-diynoic acid
ODYA
[2012-14-8]
20525-88-6 [RN]
9a-12a-octadecadiynoic acid
More...

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

Ro 3-1314 [DBID]
LMFA01030540 [DBID]
Ro-3-1314 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 424.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±6.0 kJ/mol
Flash Point: 202.1±19.2 °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: 5.75
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 2110.28
ACD/KOC (pH 5.5): 4937.31
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 33.81
ACD/KOC (pH 7.4): 79.11
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) =  6.51

 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):  0.1142
       log Kow used: 6.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.094266 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 :   1.99E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.013E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.51  (KowWin est)
  Log Kaw used:  -5.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.600
      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  ): 11.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00254 
       Octanol/air (Koa) model:  0.0977 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0839 
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  0.887 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.8207 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.838 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4893  hours   (203.9 days)
    Half-Life from Model Lake : 5.352E+004  hours   (2230 days)

 Removal In Wastewater Treatment:
    Total removal:              93.45  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.67  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       0.254           3.67         1000       
   Water     7.48            208          1000       
   Soil      34.7            416          1000       
   Sediment  57.6            1.87e+003    0          
     Persistence Time: 613 hr




                    

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