ChemSpider 2D Image | 9-Oxoprostan-1-oic acid | C20H36O3

9-Oxoprostan-1-oic acid

  • Molecular FormulaC20H36O3
  • Average mass324.498 Da
  • Monoisotopic mass324.266449 Da
  • ChemSpider ID4957099
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

9-Oxoprostan-1-oic acid [ACD/IUPAC Name]
9-Oxoprostan-1-säure [German] [ACD/IUPAC Name]
Acide 9-oxoprostan-1-oïque [French] [ACD/IUPAC Name]
Prostan-1-oic acid, 9-oxo- [ACD/Index Name]
64122-56-1 [RN]
7-[(1R,2S)-2-OCTYL-5-OXOCYCLOPENTYL]HEPTANOIC ACID
9-Oxoprostanoic acid
Prostan-1-oic acid, 9-oxo-, (±)-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 465.5±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 79.7±6.0 kJ/mol
Flash Point: 249.4±17.7 °C
Index of Refraction: 1.473
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 4721.31
ACD/KOC (pH 5.5): 8790.62
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 75.67
ACD/KOC (pH 7.4): 140.88
Polar Surface Area: 54 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 336.6±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) =  6.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-008  (Modified Grain method)
    Subcooled liquid VP: 9.35E-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):  0.0488
       log Kow used: 6.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.094767 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 :   1.51E-008  atm-m3/mole
   Group Method:   2.08E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.634E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.62  (KowWin est)
  Log Kaw used:  -6.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7810
   Biowin2 (Non-Linear Model)     :   0.6069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1225  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0120  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7528
   Biowin6 (MITI Non-Linear Model):   0.7196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4104
 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):  0.000125 Pa (9.35E-007 mm Hg)
  Log Koa (Koawin est  ): 12.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0241 
       Octanol/air (Koa) model:  1.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.465 
       Mackay model           :  0.658 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4621 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.562 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3561
      Log Koc:  3.552 

 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: 6.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.071E+005  hours   (2.113E+004 days)
    Half-Life from Model Lake : 5.532E+006  hours   (2.305E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.58  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.80  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       0.0336          7.67         1000       
   Water     4.06            360          1000       
   Soil      41.6            720          1000       
   Sediment  54.3            3.24e+003    0          
     Persistence Time: 1.47e+003 hr




                    

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