ChemSpider 2D Image | 5889 | C23H38O6

5889

  • Molecular FormulaC23H38O6
  • Average mass410.544 Da
  • Monoisotopic mass410.266846 Da
  • ChemSpider ID4445393
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:



Featured data source



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

(11a,13E,15S,17S)-11,15-Dihydroxy-17,20-dimethyl-6,9-dioxoprost-13-en-1-oic Acid Methyl Ester
17S,20-Dimethyl-6-oxoprostaglandin E1 Methyl Ester
5889
6-Oxo-17S,20-dimethyl-PGE1 Methyl Ester
7-{(1R,2R,3R)-3-Hydroxy-2-[(1E,3S,5S)-3-hydroxy-5-méthyl-1-nonén-1-yl]-5-oxocyclopentyl}-6-oxoheptanoate de méthyle [French] [ACD/IUPAC Name]
70667-26-4 [RN]
Alloca
I4LK9LH4DJ
Methyl (-)-(1R,2R,3R)-3-Hydroxy-2-[(E)-(3S,5S)-3-hydroxy-5-methyl-1-nonenyl]-e,5-dioxocyclopentaneheptanoate
Methyl 7-{(1R,2R,3R)-3-hydroxy-2-[(1E,3S,5S)-3-hydroxy-5-methyl-1-nonen-1-yl]-5-oxocyclopentyl}-6-oxoheptanoate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ONO 1308 [DBID]
BRN 4015952 [DBID]
D01869 [DBID]
OU 1308 [DBID]
OU-1308 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 549.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.4±6.0 kJ/mol
Flash Point: 178.8±23.6 °C
Index of Refraction: 1.526
Molar Refractivity: 113.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.46
ACD/KOC (pH 5.5): 456.67
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.46
ACD/KOC (pH 7.4): 456.67
Polar Surface Area: 101 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 369.1±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-013  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  9.185
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  179.69 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 :   3.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.351E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -12.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1658
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0054  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9679  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8063
   Biowin6 (MITI Non-Linear Model):   0.6045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3133
 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-009 Pa (1.71E-011 mm Hg)
  Log Koa (Koawin est  ): 15.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+003 
       Octanol/air (Koa) model:  1.19E+003 
   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 = 115.5702 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 123.1702 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.111 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.042 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    :  12.77
      Log Koc:  1.106 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.516 (BCF = 32.79)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.097E+011  hours   (1.291E+010 days)
    Half-Life from Model Lake : 3.379E+012  hours   (1.408E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.00476         1.08         1000       
   Water     17.5            360          1000       
   Soil      82.2            720          1000       
   Sediment  0.235           3.24e+003    0          
     Persistence Time: 749 hr




                    

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