ChemSpider 2D Image | Pseudomonic Acid C | C26H44O8

Pseudomonic Acid C

  • Molecular FormulaC26H44O8
  • Average mass484.623 Da
  • Monoisotopic mass484.303619 Da
  • ChemSpider ID8588492

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(5S)-1,5-Anhydro-5-{(2E)-4-[(8-carboxyoctyl)oxy]-2-methyl-4-oxo-2-buten-1-yl}-2-deoxy-2-[(2E,4R,5S)-5-hydroxy-4-methyl-2-hexen-1-yl]-L-arabinitol [ACD/IUPAC Name]
(5S)-1,5-Anhydro-5-{(2E)-4-[(8-carboxyoctyl)oxy]-2-methyl-4-oxo-2-buten-1-yl}-2-desoxy-2-[(2E,4R,5S)-5-hydroxy-4-methyl-2-hexen-1-yl]-L-arabinitol [German] [ACD/IUPAC Name]
(5S)-1,5-Anhydro-5-{(2E)-4-[(8-carboxyoctyl)oxy]-2-méthyl-4-oxo-2-butén-1-yl}-2-désoxy-2-[(2E,4R,5S)-5-hydroxy-4-méthyl-2-hexén-1-yl]-L-arabinitol [French] [ACD/IUPAC Name]
[2S-[2a(E),3b,4b,5a(2E,4S*,5R*)]]-9-[[3-Methyl-1-oxo-4-[tetrahydro-3,4-dihydroxy-5-(5-hydroxy-4-methyl-2-hexenyl)-2H-pyran-2-yl]-2-butenyl]oxy]nonanoic Acid
71980-98-8 [RN]
L-talo-Non-2-enonic acid, 5,9-anhydro-2,3,4,8-tetradeoxy-8-[(2E,4R,5S)-5-hydroxy-4-methyl-2-hexen-1-yl]-3-methyl-, 8-carboxyoctyl ester, (2E)- [ACD/Index Name]
Pseudomonic Acid C
80558-56-1 [RN]
9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-2-tetrahydropyranyl]-3-methyl-1-oxobut-2-enoxy]nonanoic acid
9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

O6M926DF2R [DBID]
UNII:O6M926DF2R [DBID]
UNII-O6M926DF2R [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 656.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.6±6.0 kJ/mol
Flash Point: 210.3±25.0 °C
Index of Refraction: 1.516
Molar Refractivity: 130.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 25.04
ACD/KOC (pH 5.5): 206.83
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.32
Polar Surface Area: 134 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 430.6±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-018  (Modified Grain method)
    Subcooled liquid VP: 1.82E-015 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):  0.5133
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  298.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.758E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -15.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8925
   Biowin2 (Non-Linear Model)     :   0.6843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1042  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1417  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7623
   Biowin6 (MITI Non-Linear Model):   0.2648
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8424
 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):  2.43E-013 Pa (1.82E-015 mm Hg)
  Log Koa (Koawin est  ): 19.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+007 
       Octanol/air (Koa) model:  1.41E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.1684 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 175.7684 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.763 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.730 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.393749 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    27.393749 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.19
      Log Koc:  1.827 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.358E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.315  years  
  Kb Half-Life at pH 7:      93.152  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.665E+014  hours   (6.939E+012 days)
    Half-Life from Model Lake : 1.817E+015  hours   (7.569E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.043           0.716        1000       
   Water     20.1            360          1000       
   Soil      75.3            720          1000       
   Sediment  4.52            3.24e+003    0          
     Persistence Time: 573 hr

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