ChemSpider 2D Image | Methyl (5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E)-3-hydroxy-3-methyl-5-phenyl-1-penten-1-yl]cyclopentyl}-5-heptenoate | C25H36O5

Methyl (5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E)-3-hydroxy-3-methyl-5-phenyl-1-penten-1-yl]cyclopentyl}-5-heptenoate

  • Molecular FormulaC25H36O5
  • Average mass416.550 Da
  • Monoisotopic mass416.256287 Da
  • ChemSpider ID4943361
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(5Z)-7-{(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E)-3-hydroxy-3-méthyl-5-phényl-1-pentén-1-yl]cyclopentyl}-5-hepténoate de méthyle [French] [ACD/IUPAC Name]
5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E)-3-hydroxy-3-methyl-5-phenyl-1-penten-1-yl]cyclopentyl]-, methyl ester, (5Z)- [ACD/Index Name]
Methyl (5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E)-3-hydroxy-3-methyl-5-phenyl-1-penten-1-yl]cyclopentyl}-5-heptenoate [ACD/IUPAC Name]
Methyl-(5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E)-3-hydroxy-3-methyl-5-phenyl-1-penten-1-yl]cyclopentyl}-5-heptenoat [German] [ACD/IUPAC Name]
102130-27-8 [RN]
15-Me-17-Ph-TN-PGF2 Me
15-methyl-17-phenyl-18,19,20-trinorprostaglandin F2 α methyl ester
15-Methyl-17-phenyl-18,19,20-trinorprostaglandin F2α methyl ester
5-Heptenoic acid, 7-(3,5-dihydroxy-2-(3-hydroxy-3-methyl-5-phenyl-1-pentenyl)cyclopentyl)-, methyl ester, (1α(Z),2β(1E,3S*),3α,5α)-(±)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 563.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 183.6±23.6 °C
Index of Refraction: 1.586
Molar Refractivity: 120.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 215.02
ACD/KOC (pH 5.5): 1626.30
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 215.02
ACD/KOC (pH 7.4): 1626.30
Polar Surface Area: 87 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 360.1±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.04E-015  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  0.129
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8279 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 :   2.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.416E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -9.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0397
   Biowin2 (Non-Linear Model)     :   0.9831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4738  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5175  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5341
   Biowin6 (MITI Non-Linear Model):   0.1042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2730
 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):  1.6E-010 Pa (1.2E-012 mm Hg)
  Log Koa (Koawin est  ): 14.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+004 
       Octanol/air (Koa) model:  27.3 
   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 = 146.6228 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 161.8228 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.875 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.793 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    :  7768
      Log Koc:  3.890 

 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 = 3.152 (BCF = 1420)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.432E+007  hours   (2.263E+006 days)
    Half-Life from Model Lake : 5.925E+008  hours   (2.469E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.0297          0.939        1000       
   Water     11.5            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  26.4            8.1e+003     0          
     Persistence Time: 1.44e+003 hr




                    

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