ChemSpider 2D Image | 11-deoxy Prostaglandin F1α | C20H36O4

11-deoxy Prostaglandin F1α

  • Molecular FormulaC20H36O4
  • Average mass340.497 Da
  • Monoisotopic mass340.261353 Da
  • ChemSpider ID4446196
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(9α,13E,15S)-9,15-Dihydroxyprost-13-en-1-oic acid [ACD/IUPAC Name]
(9α,13E,15S)-9,15-Dihydroxyprost-13-en-1-säure [German] [ACD/IUPAC Name]
11-deoxy Prostaglandin F1α
11-deoxy Prostaglandin F1α
37785-98-1 [RN]
Acide (9α,13E,15S)-9,15-dihydroxyprost-13-én-1-oïque [French] [ACD/IUPAC Name]
Prost-13-en-1-oic acid, 9,15-dihydroxy-, (9α,13E,15S)- [ACD/Index Name]
[37785-98-1]
11-deoxy Prostaglandin F1?
11-deoxy Prostaglandin F1??
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMFA03010068 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 507.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.5±6.0 kJ/mol
Flash Point: 274.6±23.8 °C
Index of Refraction: 1.538
Molar Refractivity: 99.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 90.99
ACD/KOC (pH 5.5): 521.42
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 8.36
Polar Surface Area: 78 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 316.7±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-012  (Modified Grain method)
    Subcooled liquid VP: 2.85E-010 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):  0.2025
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2935 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -8.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0840
   Biowin2 (Non-Linear Model)     :   0.9476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4296  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2700  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7356
   Biowin6 (MITI Non-Linear Model):   0.5486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7164
 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):  3.8E-008 Pa (2.85E-010 mm Hg)
  Log Koa (Koawin est  ): 14.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.9 
       Octanol/air (Koa) model:  77.6 
   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 =  91.6058 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  99.2058 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.401 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.294 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    :  93.35
      Log Koc:  1.970 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.318E+007  hours   (9.66E+005 days)
    Half-Life from Model Lake : 2.529E+008  hours   (1.054E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.114           1.21         1000       
   Water     12.9            208          1000       
   Soil      45.5            416          1000       
   Sediment  41.5            1.87e+003    0          
     Persistence Time: 467 hr




                    

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