ChemSpider 2D Image | (5Z)-7-{(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]-5-oxocyclopentyl}-5-heptenoic acid | C22H30O5

(5Z)-7-{(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]-5-oxocyclopentyl}-5-heptenoic acid

  • Molecular FormulaC22H30O5
  • Average mass374.471 Da
  • Monoisotopic mass374.209320 Da
  • ChemSpider ID13085462

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5Z)-7-{(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]-5-oxocyclopentyl}-5-heptenoic acid [ACD/IUPAC Name]
(5Z)-7-{(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]-5-oxocyclopentyl}-5-heptensäure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]-5-oxocyclopentyl]-, (5Z)- [ACD/Index Name]
Acide (5Z)-7-{(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4-phénylbutyl]-5-oxocyclopentyl}-5-hepténoïque [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 589.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 324.2±26.6 °C
Index of Refraction: 1.561
Molar Refractivity: 103.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 4.96
ACD/KOC (pH 5.5): 64.12
ACD/LogD (pH 7.4): -0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.02
Polar Surface Area: 95 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 319.7±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-015  (Modified Grain method)
    Subcooled liquid VP: 1.62E-012 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):  11.75
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.84 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-016  atm-m3/mole
   Group Method:   1.04E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.636E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -13.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1490
   Biowin2 (Non-Linear Model)     :   0.9236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9808  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8661  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5199
   Biowin6 (MITI Non-Linear Model):   0.1900
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3571
 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):  2.16E-010 Pa (1.62E-012 mm Hg)
  Log Koa (Koawin est  ): 17.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E+004 
       Octanol/air (Koa) model:  3.93E+004 
   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 = 113.4906 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 121.0906 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.131 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.060 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 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    :  30.33
      Log Koc:  1.482 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.452E+012  hours   (1.022E+011 days)
    Half-Life from Model Lake : 2.675E+013  hours   (1.115E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.00647         1.09         1000       
   Water     16.7            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.71            3.24e+003    0          
     Persistence Time: 754 hr

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