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ChemSpider 2D Image | (S)-minquartynoic acid | C18H20O3

(S)-minquartynoic acid

  • Molecular FormulaC18H20O3
  • Average mass284.350 Da
  • Monoisotopic mass284.141235 Da
  • ChemSpider ID159656

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-minquartynoic acid
(-)-minquartynoic acid
(17S)-17-Hydroxy-9,11,13,15-octadecatetrainsäure [German] [ACD/IUPAC Name]
(17S)-17-Hydroxy-9,11,13,15-octadecatetraynoic acid [ACD/IUPAC Name]
123154-43-8 [RN]
9,11,13,15-Octadecatetraynoic acid, 17-hydroxy-, (17S)- [ACD/Index Name]
Acide (17S)-17-hydroxy-9,11,13,15-octadécatétraynoïque [French] [ACD/IUPAC Name]
minquartynoic acid
(17S)-17-hydroxyoctadeca-9,11,13,15-tetraynoic acid
(S)-17-hydroxy-9,11,13,15-octadecatetraynoic acid
More...
  • Miscellaneous

    • Chemical Class:

      A straight-chain, C<smallsub>18</smallsub> polyunsaturated fatty acid having four conjugated C<bond>3</bond>C bonds at positions 9, 11, 13 and 15 as well as an (<stereo>S</stereo>)-hydroxy group at po sition 17. ChEBI CHEBI:542606
      A straight-chain, C18 polyunsaturated fatty acid having four conjugated C#C bonds at positions 9, 11, 13 and 15 as well as an (S)-hydroxy group at position 17. ChEBI CHEBI:542606
      A straight-chain, C18 polyunsaturated fatty acid having four conjugated C3C bonds at positions 9, 11, 13 and 15 as well as an (S)-hydroxy group at po; sition 17. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:542606

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

Density: 1.1±0.1 g/cm3
Boiling Point: 469.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.4±6.0 kJ/mol
Flash Point: 252.1±28.0 °C
Index of Refraction: 1.554
Molar Refractivity: 80.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.14
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 841.46
ACD/KOC (pH 5.5): 2557.28
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 13.48
ACD/KOC (pH 7.4): 40.98
Polar Surface Area: 58 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 251.4±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-010  (Modified Grain method)
    Subcooled liquid VP: 6.81E-009 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):  4.917
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.411 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -9.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8436
   Biowin2 (Non-Linear Model)     :   0.6752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0954  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9525  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5041
   Biowin6 (MITI Non-Linear Model):   0.3501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0921
 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):  9.08E-007 Pa (6.81E-009 mm Hg)
  Log Koa (Koawin est  ): 14.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3 
       Octanol/air (Koa) model:  78.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.1530 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.720 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.012000 E-17 cm3/molecule-sec
      Half-Life =    95.500 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  545.8
      Log Koc:  2.737 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.314E+007  hours   (3.881E+006 days)
    Half-Life from Model Lake : 1.016E+009  hours   (4.234E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.0204          1.44         1000       
   Water     12.8            360          1000       
   Soil      67.6            720          1000       
   Sediment  19.6            3.24e+003    0          
     Persistence Time: 855 hr

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