ChemSpider 2D Image | 7-{(1R,2R)-2-[(1E,3R)-3-Hydroxy-4-phenoxy-1-buten-1-yl]-5-oxocyclopentyl}heptanoic acid | C22H30O5

7-{(1R,2R)-2-[(1E,3R)-3-Hydroxy-4-phenoxy-1-buten-1-yl]-5-oxocyclopentyl}heptanoic acid

  • Molecular FormulaC22H30O5
  • Average mass374.471 Da
  • Monoisotopic mass374.209320 Da
  • ChemSpider ID4470742

  • 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

7-{(1R,2R)-2-[(1E,3R)-3-Hydroxy-4-phenoxy-1-buten-1-yl]-5-oxocyclopentyl}heptanoic acid [ACD/IUPAC Name]
7-{(1R,2R)-2-[(1E,3R)-3-Hydroxy-4-phenoxy-1-buten-1-yl]-5-oxocyclopentyl}heptansäure [German] [ACD/IUPAC Name]
80558-61-8 [RN]
Acide 7-{(1R,2R)-2-[(1E,3R)-3-hydroxy-4-phénoxy-1-butén-1-yl]-5-oxocyclopentyl}heptanoïque [French] [ACD/IUPAC Name]
Cyclopentaneheptanoic acid, 2-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]-5-oxo-, (1R,2R)- [ACD/Index Name]
11-deoxy-16-phenoxy-17,18,19,20-tetranor-PGE1
11-deoxy-16-phenoxy-17,18,19,20-tetranorprostaglandin E1
7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-(phenoxy)but-1-enyl]-5-keto-cyclopentyl]enanthic acid
7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-(phenoxy)but-1-enyl]-5-oxocyclopentyl]heptanoic acid
7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-(phenoxy)but-1-enyl]-5-oxo-cyclopentyl]heptanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

70K4BF31QF [DBID]
MB-28767 [DBID]
MB 28767 [DBID]
UNII:70K4BF31QF [DBID]
UNII-70K4BF31QF [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 582.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 200.0±23.6 °C
Index of Refraction: 1.576
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 22.54
ACD/KOC (pH 5.5): 191.70
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.07
Polar Surface Area: 84 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 318.6±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-013  (Modified Grain method)
    Subcooled liquid VP: 3.24E-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):  10.27
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.142E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -13.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0675
   Biowin2 (Non-Linear Model)     :   0.9546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8376  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8823  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6664
   Biowin6 (MITI Non-Linear Model):   0.4473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3907
 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):  4.32E-009 Pa (3.24E-011 mm Hg)
  Log Koa (Koawin est  ): 17.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  694 
       Octanol/air (Koa) model:  1.22E+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 = 115.7014 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 123.3014 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.109 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.041 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    :  254.4
      Log Koc:  2.406 

 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: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.671E+012  hours   (6.963E+010 days)
    Half-Life from Model Lake : 1.823E+013  hours   (7.596E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.000465        1.08         1000       
   Water     15.5            360          1000       
   Soil      81.8            720          1000       
   Sediment  2.68            3.24e+003    0          
     Persistence Time: 800 hr

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