15(R)-15-methyl Prostaglandin F2α

Molecular FormulaC₂₁H₃₆O₅
Average mass368.508 Da
Monoisotopic mass368.256287 Da
ChemSpider ID4446230

- Double-bond stereo
- 5 of 5 defined stereocentres

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Names and Synonyms
Database ID(s)

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

(5Z,9α,11α,13E,15R)-9,11,15-Trihydroxy-15-methylprosta-5,13-dien-1-oic acid [ACD/IUPAC Name]

(5Z,9α,11α,13E,15R)-9,11,15-Trihydroxy-15-methylprosta-5,13-dien-1-säure [German] [ACD/IUPAC Name]

15(R)-15-methyl Prostaglandin F2α

35864-81-4 [RN]

Acide (5Z,9α,11α,13E,15R)-9,11,15-trihydroxy-15-méthylprosta-5,13-dién-1-oïque [French] [ACD/IUPAC Name]

Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-15-methyl-, (5Z,9α,11α,13E,15R)- [ACD/Index Name]

(Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((R,E)-3-hydroxy-3-methyloct-1-en-1-yl)cyclopentyl)hept-5-enoic acid

(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoic acid

[35864-81-4] [RN]

15(R)-15-methyl Prostaglandin F2??

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

LMFA03010121 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.1±0.1 g/cm³
Boiling Point:	536.6±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization:	93.5±6.0 kJ/mol
Flash Point:	292.4±26.6 °C
Index of Refraction:	1.565
Molar Refractivity:	105.4±0.3 cm³
#H bond acceptors:	5
#H bond donors:	4
#Freely Rotating Bonds:	12
#Rule of 5 Violations:	0

ACD/LogP:	2.49
ACD/LogD (pH 5.5):	2.34
ACD/BCF (pH 5.5):	22.41
ACD/KOC (pH 5.5):	189.35
ACD/LogD (pH 7.4):	0.54
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	3.03
Polar Surface Area:	98 Å²
Polarizability:	41.8±0.5 10^-24cm³
Surface Tension:	47.4±3.0 dyne/cm
Molar Volume:	323.5±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-014  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  1.765
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  240.33 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 :   1.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.984E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -10.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8868
   Biowin2 (Non-Linear Model)     :   0.6846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1556  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0762  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6773
   Biowin6 (MITI Non-Linear Model):   0.2204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4289
 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):  5.59E-010 Pa (4.19E-012 mm Hg)
  Log Koa (Koawin est  ): 14.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E+003 
       Octanol/air (Koa) model:  91.2 
   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 = 145.5789 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 160.7789 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.882 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.798 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.137501 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.027 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  226.5
      Log Koc:  2.355 

 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: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.648E+008  hours   (2.353E+007 days)
    Half-Life from Model Lake : 6.161E+009  hours   (2.567E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.0836          0.943        1000       
   Water     21.7            360          1000       
   Soil      70.2            720          1000       
   Sediment  7.95            3.24e+003    0          
     Persistence Time: 512 hr

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15(R)-15-methyl Prostaglandin F2α

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