ChemSpider 2D Image | Flunoprost | C22H29FO5

Flunoprost

  • Molecular FormulaC22H29FO5
  • Average mass392.461 Da
  • Monoisotopic mass392.199890 Da
  • ChemSpider ID5293136

  • 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,3R,5R)-5-Fluoro-3-hydroxy-2-((1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl)cyclopentyl)-5-heptenoic Acid
(5Z)-7-{(1R,2R,3R,5R)-5-Fluor-3-hydroxy-2-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]cyclopentyl}-5-heptensäure [German] [ACD/IUPAC Name]
(5Z)-7-{(1R,2R,3R,5R)-5-Fluoro-3-hydroxy-2-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]cyclopentyl}-5-heptenoic acid [ACD/IUPAC Name]
5-Heptenoic acid, 7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]cyclopentyl]-, (5Z)- [ACD/Index Name]
86348-98-3 [RN]
8MF6L4447J
Acide (5Z)-7-{(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(1E,3R)-3-hydroxy-4-phénoxy-1-butén-1-yl]cyclopentyl}-5-hepténoïque [French] [ACD/IUPAC Name]
Flunoprost [INN]
(Z)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-(phenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
UNII:8MF6L4447J
More...

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

5690 [DBID]
ZK-95377 [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: 571.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 299.6±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 105.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 8.24
ACD/KOC (pH 5.5): 92.60
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.48
Polar Surface Area: 87 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 322.7±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-014  (Modified Grain method)
    Subcooled liquid VP: 6.76E-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):  0.8021
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5121 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 :   1.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.000E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -11.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2109
   Biowin2 (Non-Linear Model)     :   0.9874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9803  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0080  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5923
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9152
 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):  9.01E-010 Pa (6.76E-012 mm Hg)
  Log Koa (Koawin est  ): 16.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E+003 
       Octanol/air (Koa) model:  2.7E+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 = 164.2142 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 179.4142 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.782 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.715 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    :  225.1
      Log Koc:  2.352 

 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: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.017E+010  hours   (4.239E+008 days)
    Half-Life from Model Lake :  1.11E+011  hours   (4.625E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.0479          0.631        1000       
   Water     19.7            360          1000       
   Soil      68.3            720          1000       
   Sediment  12              3.24e+003    0          
     Persistence Time: 558 hr

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