ChemSpider 2D Image | 8-[2-(2-Carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid | C16H26O7

8-[2-(2-Carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid

  • Molecular FormulaC16H26O7
  • Average mass330.373 Da
  • Monoisotopic mass330.167847 Da
  • ChemSpider ID2339780

More details:

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

8-[2-(2-Carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid [ACD/IUPAC Name]
8-[2-(2-Carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctansäure [German] [ACD/IUPAC Name]
Acide 8-[2-(2-carboxyéthyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoïque [French] [ACD/IUPAC Name]
Cyclopentaneoctanoic acid, 2-(2-carboxyethyl)-3,5-dihydroxy-ε-oxo- [ACD/Index Name]
23109-94-6 [RN]
31935-05-4 [RN]
9,11-Dihydroxy-15-oxo-2,3,4,5,20-pentanor-19-carboxyprostanoic acid
9,11-Dppcpa
9S,11R-dihydroxy-15-oxo-2,3,4,5-tetranor-prostan-1,20-dioic acid
9α,11α-Dihydroxy-15-oxo-2,3,4,5,20-pentanor-19-carboxyprostanoic acid
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: 620.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.4±6.0 kJ/mol
Flash Point: 343.0±26.6 °C
Index of Refraction: 1.532
Molar Refractivity: 80.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: -1.16
ACD/LogD (pH 5.5): -2.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 259.8±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) =  0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-014  (Modified Grain method)
    Subcooled liquid VP: 9.08E-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):  1.474e+004
       log Kow used: 0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44318 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 :   3.65E-020  atm-m3/mole
   Group Method:   1.02E-025  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.944E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.16  (KowWin est)
  Log Kaw used:  -17.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0599
   Biowin2 (Non-Linear Model)     :   0.8000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4957  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3789  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9964
   Biowin6 (MITI Non-Linear Model):   0.7779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3290
 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):  1.21E-009 Pa (9.08E-012 mm Hg)
  Log Koa (Koawin est  ): 17.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E+003 
       Octanol/air (Koa) model:  2.38E+005 
   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 =  35.2275 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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: 0.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.916E+016  hours   (1.215E+015 days)
    Half-Life from Model Lake : 3.181E+017  hours   (1.325E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.85e-007       7.29         1000       
   Water     33.9            208          1000       
   Soil      66.1            416          1000       
   Sediment  0.0594          1.87e+003    0          
     Persistence Time: 390 hr

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