ChemSpider 2D Image | 6-{(1R,2R,3S)-2-[(2Z)-4-Carboxy-2-buten-1-yl]-3-hydroxy-5-oxocyclopentyl}-4-oxohexanoic acid | C16H22O7

6-{(1R,2R,3S)-2-[(2Z)-4-Carboxy-2-buten-1-yl]-3-hydroxy-5-oxocyclopentyl}-4-oxohexanoic acid

  • Molecular FormulaC16H22O7
  • Average mass326.342 Da
  • Monoisotopic mass326.136566 Da
  • ChemSpider ID4945921

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

6-{(1R,2R,3S)-2-[(2Z)-4-Carboxy-2-buten-1-yl]-3-hydroxy-5-oxocyclopentyl}-4-oxohexanoic acid [ACD/IUPAC Name]
6-{(1R,2R,3S)-2-[(2Z)-4-Carboxy-2-buten-1-yl]-3-hydroxy-5-oxocyclopentyl}-4-oxohexansäure [German] [ACD/IUPAC Name]
Acide 6-{(1R,2R,3S)-2-[(2Z)-4-carboxy-2-butén-1-yl]-3-hydroxy-5-oxocyclopentyl}-4-oxohexanoïque [French] [ACD/IUPAC Name]
Cyclopentanehexanoic acid, 2-[(2Z)-4-carboxy-2-buten-1-yl]-3-hydroxy-γ,5-dioxo-, (1R,2R,3S)- [ACD/Index Name]
6-[(1R,2R,3S)-2-[(2Z)-4-CARBOXYBUT-2-EN-1-YL]-3-HYDROXY-5-OXOCYCLOPENTYL]-4-OXOHEXANOIC ACID
70803-92-8 [RN]
9-Hdtpd
9-hydroxy-11,15-dioxo-2,3,18,19-tetranorprost-5-ene-1,20-dioic acid
Cyclopentanehexanoic acid, 2-(4-carboxy-2-butenyl)-3-hydroxy-γ,5-dioxo-, (1R-(1α,2β(Z),3β))-
PGD-M
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 609.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.8±6.0 kJ/mol
Flash Point: 336.3±26.6 °C
Index of Refraction: 1.538
Molar Refractivity: 79.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: -1.43
ACD/LogD (pH 5.5): -2.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 252.9±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) =  -0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-013  (Modified Grain method)
    Subcooled liquid VP: 3.04E-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):  4.677e+005
       log Kow used: -0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93331 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 :   3.35E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.029E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.97  (KowWin est)
  Log Kaw used:  -19.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9099
   Biowin2 (Non-Linear Model)     :   0.4682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3222  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2330  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8661
   Biowin6 (MITI Non-Linear Model):   0.6287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5658
 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):  4.05E-009 Pa (3.04E-011 mm Hg)
  Log Koa (Koawin est  ): 18.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  740 
       Octanol/air (Koa) model:  1.92E+006 
   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 = 108.2225 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 115.8225 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.186 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.108 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    :  10
      Log Koc:  1.000 

 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: -0.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.157E+018  hours   (1.316E+017 days)
    Half-Life from Model Lake : 3.444E+019  hours   (1.435E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.1e-010        1.12         1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

Click to predict properties on the Chemicalize site


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