ChemSpider 2D Image | 5-{(3aR,5S,6S,6aR)-5-Hydroxy-6-[(1E,3R)-3-hydroxy-1-nonen-1-yl]-1,3a,4,5,6,6a-hexahydro-2-pentalenyl}pentanoic acid | C22H36O4

5-{(3aR,5S,6S,6aR)-5-Hydroxy-6-[(1E,3R)-3-hydroxy-1-nonen-1-yl]-1,3a,4,5,6,6a-hexahydro-2-pentalenyl}pentanoic acid

  • Molecular FormulaC22H36O4
  • Average mass364.519 Da
  • Monoisotopic mass364.261353 Da
  • ChemSpider ID4952532
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

2-Pentalenepentanoic acid, 3,3a,4,5,6,6a-hexahydro-5-hydroxy-4-[(1E,3R)-3-hydroxy-1-nonen-1-yl]-, (3aR,4S,5S,6aR)- [ACD/Index Name]
5-{(3aR,5S,6S,6aR)-5-Hydroxy-6-[(1E,3R)-3-hydroxy-1-nonen-1-yl]-1,3a,4,5,6,6a-hexahydro-2-pentalenyl}pentanoic acid [ACD/IUPAC Name]
5-{(3aR,5S,6S,6aR)-5-Hydroxy-6-[(1E,3R)-3-hydroxy-1-nonen-1-yl]-1,3a,4,5,6,6a-hexahydro-2-pentalenyl}pentansäure [German] [ACD/IUPAC Name]
Acide 5-{(3aR,5S,6S,6aR)-5-hydroxy-6-[(1E,3R)-3-hydroxy-1-nonén-1-yl]-1,3a,4,5,6,6a-hexahydro-2-pentalényl}pentanoïque [French] [ACD/IUPAC Name]
122168-74-5 [RN]
17,20-Dimethylisocarbacyclin
2-Pentalenepentanoic acid, 1,3a,4,5,6,6a-hexahydro-5-hydroxy-6-(3-hydroxy-1-nonenyl)-, (3aR-(3aα,5β,6α(1E,3R*),6aα))-
5-[(3AR,4S,5S,6AR)-5-HYDROXY-4-[(1E,3R)-3-HYDROXYNON-1-EN-1-YL]-3,3A,4,5,6,6A-HEXAHYDROPENTALEN-2-YL]PENTANOIC ACID

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

Tei 9063 [DBID]
Tei-9063 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 519.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.1±6.0 kJ/mol
Flash Point: 281.9±26.6 °C
Index of Refraction: 1.564
Molar Refractivity: 106.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 256.79
ACD/KOC (pH 5.5): 1086.57
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 4.11
ACD/KOC (pH 7.4): 17.37
Polar Surface Area: 78 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 325.8±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-013  (Modified Grain method)
    Subcooled liquid VP: 4.38E-011 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):  0.1589
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8927 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.265E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -8.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0726
   Biowin2 (Non-Linear Model)     :   0.9279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3765  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2353  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6334
   Biowin6 (MITI Non-Linear Model):   0.2633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6563
 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):  5.84E-009 Pa (4.38E-011 mm Hg)
  Log Koa (Koawin est  ): 14.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  514 
       Octanol/air (Koa) model:  87.7 
   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 = 177.0299 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 184.6299 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.725 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.695 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    63.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.491 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.437 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    :  304.7
      Log Koc:  2.484 

 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: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.973E+007  hours   (1.239E+006 days)
    Half-Life from Model Lake : 3.243E+008  hours   (1.351E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.0386          0.367        1000       
   Water     13.6            208          1000       
   Soil      45.4            416          1000       
   Sediment  41              1.87e+003    0          
     Persistence Time: 447 hr




                    

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