ChemSpider 2D Image | MFCD04039992 | C24H31FO4

MFCD04039992

  • Molecular FormulaC24H31FO4
  • Average mass402.499 Da
  • Monoisotopic mass402.220642 Da
  • ChemSpider ID4470757
  • 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

(5Z)-7-{(1R,2R,3S,5S)-2-[(1E,3R)-3-(2,3-Dihydro-1H-inden-2-yl)-3-hydroxy-1-propen-1-yl]-3-fluor-5-hydroxycyclopentyl}-5-heptensäure [German] [ACD/IUPAC Name]
(5Z)-7-{(1R,2R,3S,5S)-2-[(1E,3R)-3-(2,3-Dihydro-1H-inden-2-yl)-3-hydroxy-1-propen-1-yl]-3-fluoro-5-hydroxycyclopentyl}-5-heptenoic acid [ACD/IUPAC Name]
(5Z)-7-{(1R,2R,3S,5S)-2-[(1E,3R)-3-(2,3-Dihydro-1H-inden-2-yl)-3-hydroxyprop-1-en-1-yl]-3-fluoro-5-hydroxycyclopentyl}hept-5-enoic acid
(5Z, 13E)-(9S,11S,15R)-9,15,dihydroxy-11-fluoro-15-(2-indanyl)-16,17,18,19,20,pentanor-5,13-prostadienoic acid
[1R-[1α(Z),2β(1E,3S*),3β,5α]]-7-[3-Fluoro-5-hydroxy-2-[3-hydroxy-4-[2-(2,3-dihydro-1H-indenyl)]-1-butenyl]cyclolpentyl]-5-heptenoic acid
246246-19-5 [RN]
5-Heptenoic acid, 7-[(1R,2R,3S,5S)-2-[(1E,3R)-3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxy-1-propen-1-yl]-3-fluoro-5-hydroxycyclopentyl]-, (5Z)- [ACD/Index Name]
Acide (5Z)-7-{(1R,2R,3S,5S)-2-[(1E,3R)-3-(2,3-dihydro-1H-indén-2-yl)-3-hydroxy-1-propén-1-yl]-3-fluoro-5-hydroxycyclopentyl}-5-hepténoïque [French] [ACD/IUPAC Name]
MFCD04039992
- -9,15,DIHYDROXY-11-FLUORO-15- -16,17,18,19,20,PENTANOR-5,13-PROSTADIENOICACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

12QE8J6004 [DBID]
AL-8810 [DBID]
A3846_SIGMA [DBID]
AL-881011 [DBID]
EU-0100046 [DBID]
UNII:12QE8J6004 [DBID]
UNII-12QE8J6004 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 594.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 313.4±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 110.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 64.76
ACD/KOC (pH 5.5): 404.95
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 1.03
ACD/KOC (pH 7.4): 6.47
Polar Surface Area: 78 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 330.4±5.0 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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-014  (Modified Grain method)
    Subcooled liquid VP: 2.56E-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):  0.05198
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76873 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 :   1.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.518E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -10.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0554
   Biowin2 (Non-Linear Model)     :   0.7902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8445  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7744  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2107
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3843
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.41E-010 Pa (2.56E-012 mm Hg)
  Log Koa (Koawin est  ): 16.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E+003 
       Octanol/air (Koa) model:  4.7E+003 
   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 = 145.7444 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 160.9444 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.881 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.797 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 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    :  1788
      Log Koc:  3.252 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.574E+008  hours   (3.572E+007 days)
    Half-Life from Model Lake : 9.353E+009  hours   (3.897E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       0.0316          0.661        1000       
   Water     7.36            360          1000       
   Soil      36.8            720          1000       
   Sediment  55.8            3.24e+003    0          
     Persistence Time: 967 hr




                    

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