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ChemSpider 2D Image | MFCD00869984 | C21H36O5

MFCD00869984

  • Molecular FormulaC21H36O5
  • Average mass368.508 Da
  • Monoisotopic mass368.256287 Da
  • ChemSpider ID4941043
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(±)-15-Deoxy-(16RS)-16-hydroxy-16-methylprostaglandin E1
(11α,13E)-11,16-Dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid [ACD/IUPAC Name]
(11α,13E)-11,16-Dihydroxy-16-methyl-9-oxoprost-13-en-1-säure [German] [ACD/IUPAC Name]
112137-89-0 [RN]
66792-31-2 [RN]
Acide (11α,13E)-11,16-dihydroxy-16-méthyl-9-oxoprost-13-én-1-oïque [French] [ACD/IUPAC Name]
MFCD00869984
misoprostol (free acid form)
Misoprostol free acid
Prost-13-en-1-oic acid, 11,16-dihydroxy-16-methyl-9-oxo-, (11α,13E)- [ACD/Index Name]
More...

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

12Z0SU967A [DBID]
M6932_SIGMA [DBID]
SC 30695 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 538.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.8±6.0 kJ/mol
Flash Point: 293.4±26.6 °C
Index of Refraction: 1.543
Molar Refractivity: 103.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 12.45
ACD/KOC (pH 5.5): 125.30
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.01
Polar Surface Area: 95 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 329.4±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-013  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  3.162
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.067E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -12.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7349
   Biowin2 (Non-Linear Model)     :   0.3109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9731  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9245  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7079
   Biowin6 (MITI Non-Linear Model):   0.3769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0638
 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):  3.11E-009 Pa (2.33E-011 mm Hg)
  Log Koa (Koawin est  ): 16.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  966 
       Octanol/air (Koa) model:  3.94E+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 = 108.1169 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 115.7169 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.187 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.109 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    :  12.8
      Log Koc:  1.107 

 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: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.762E+010  hours   (1.984E+009 days)
    Half-Life from Model Lake : 5.195E+011  hours   (2.165E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.018           1.12         1000       
   Water     16.7            360          1000       
   Soil      80.1            720          1000       
   Sediment  3.22            3.24e+003    0          
     Persistence Time: 725 hr




                    

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