ChemSpider 2D Image | (5Z,11alpha,13E,15R)-15-Acetoxy-11,16,16-trimethyl-9-oxoprosta-5,13-dien-1-oic acid | C25H40O5

(5Z,11α,13E,15R)-15-Acetoxy-11,16,16-trimethyl-9-oxoprosta-5,13-dien-1-oic acid

  • Molecular FormulaC25H40O5
  • Average mass420.582 Da
  • Monoisotopic mass420.287567 Da
  • ChemSpider ID4943983
  • 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

(5Z,11α,13E,15R)-15-Acetoxy-11,16,16-trimethyl-9-oxoprosta-5,13-dien-1-oic acid [ACD/IUPAC Name]
(5Z,11α,13E,15R)-15-Acetoxy-11,16,16-trimethyl-9-oxoprosta-5,13-dien-1-säure [German] [ACD/IUPAC Name]
Acide (5Z,11α,13E,15R)-15-acétoxy-11,16,16-triméthyl-9-oxoprosta-5,13-dién-1-oïque [French] [ACD/IUPAC Name]
Prosta-5,13-dien-1-oic acid, 15-(acetyloxy)-11,16,16-trimethyl-9-oxo-, (5Z,11α,13E,15R)- [ACD/Index Name]
(5Z)-7-[(1R,2R,3R)-2-[(1E,3R)-3-(ACETYLOXY)-4,4-DIMETHYLOCT-1-EN-1-YL]-3-METHYL-5-OXOCYCLOPENTYL]HEPT-5-ENOIC ACID
15-Acetyloxy-11,16,16-trimethyl-9-oxoprosta-5,13-dien-1-oic acid
15-Acetyltrimoprostil
81397-66-2 [RN]
Ro 22-6923
Ro-22-6923

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

Ro-226923 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 543.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 89.8±6.0 kJ/mol
Flash Point: 172.6±22.2 °C
Index of Refraction: 1.515
Molar Refractivity: 121.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 1344.50
ACD/KOC (pH 5.5): 3537.42
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 21.47
ACD/KOC (pH 7.4): 56.47
Polar Surface Area: 81 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 401.9±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) =  6.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-010  (Modified Grain method)
    Subcooled liquid VP: 1.71E-008 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):  0.006658
       log Kow used: 6.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0692 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.305E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.94  (KowWin est)
  Log Kaw used:  -8.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7255
   Biowin2 (Non-Linear Model)     :   0.8063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8383  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9489  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5502
   Biowin6 (MITI Non-Linear Model):   0.1374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5267
 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):  2.28E-006 Pa (1.71E-008 mm Hg)
  Log Koa (Koawin est  ): 15.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32 
       Octanol/air (Koa) model:  802 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.7624 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 157.9624 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.899 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.813 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): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6336
      Log Koc:  3.802 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.842E+007  hours   (7.673E+005 days)
    Half-Life from Model Lake : 2.009E+008  hours   (8.371E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.016           0.666        1000       
   Water     3.98            360          1000       
   Soil      34.2            720          1000       
   Sediment  61.8            3.24e+003    0          
     Persistence Time: 1.32e+003 hr




                    

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