ChemSpider 2D Image | Methyl (5Z,9alpha,11alpha,13E,15R,16E)-16-(fluoromethylene)-9,11,15-trihydroxyprosta-5,13-dien-1-oate | C22H35FO5

Methyl (5Z,9α,11α,13E,15R,16E)-16-(fluoromethylene)-9,11,15-trihydroxyprosta-5,13-dien-1-oate

  • Molecular FormulaC22H35FO5
  • Average mass398.509 Da
  • Monoisotopic mass398.246857 Da
  • ChemSpider ID4945974

  • 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,9α,11α,13E,15R,16E)-16-(Fluorométhylène)-9,11,15-trihydroxyprosta-5,13-dién-1-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (5Z,9α,11α,13E,15R,16E)-16-(fluoromethylene)-9,11,15-trihydroxyprosta-5,13-dien-1-oate [ACD/IUPAC Name]
Methyl-(5Z,9α,11α,13E,15R,16E)-16-(fluormethylen)-9,11,15-trihydroxyprosta-5,13-dien-1-oat [German] [ACD/IUPAC Name]
Prosta-5,13-dien-1-oic acid, 16-(fluoromethylene)-9,11,15-trihydroxy-, methyl ester, (5Z,9α,11α,13E,15R,16E)- [ACD/Index Name]
16-Fluoromethylenepgf2α
16-Fluoromethyleneprostaglandin F2α
73885-87-7 [RN]
METHYL (5Z)-7-[(1R,2R,3R,5S)-2-[(1E,3R,4E)-4-(FLUOROMETHYLIDENE)-3-HYDROXYOCT-1-EN-1-YL]-3,5-DIHYDROXYCYCLOPENTYL]HEPT-5-ENOATE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 519.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.1±6.0 kJ/mol
Flash Point: 267.7±30.1 °C
Index of Refraction: 1.546
Molar Refractivity: 110.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 127.13
ACD/KOC (pH 5.5): 1116.42
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 127.13
ACD/KOC (pH 7.4): 1116.42
Polar Surface Area: 87 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 348.1±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-013  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  0.3372
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.805E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -7.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3166
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2370  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1592  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7676
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6156
 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):  2.87E-009 Pa (2.15E-011 mm Hg)
  Log Koa (Koawin est  ): 12.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+003 
       Octanol/air (Koa) model:  0.251 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.6635 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 179.8635 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.779 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.714 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    28.957500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    42.957500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.950 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.640 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    :  2638
      Log Koc:  3.421 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.016E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.000  days   
  Kb Half-Life at pH 7:       7.283  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.877 (BCF = 753.6)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.092E+006  hours   (4.551E+004 days)
    Half-Life from Model Lake : 1.192E+007  hours   (4.965E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.0526          0.59         1000       
   Water     21              360          1000       
   Soil      67.8            720          1000       
   Sediment  11.2            3.24e+003    0          
     Persistence Time: 522 hr

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