ChemSpider 2D Image | gemeprost | C23H38O5

gemeprost

  • Molecular FormulaC23H38O5
  • Average mass394.545 Da
  • Monoisotopic mass394.271912 Da
  • ChemSpider ID4445416
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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

(2E,11a,13E,15R)-11,15-Dihydroxy-16-16-dimethyl-9-oxoprosta-2,13-dien-1-oic Acid Methyl Ester
(2E,11α,13E,15R)-11,15-Dihydroxy-16,16-diméthyl-9-oxoprosta-2,13-dién-1-oate de méthyle [French] [ACD/IUPAC Name]
16,16-Dimethyl-trans-D2-PGE1 Methyl Ester
264-775-9 [EINECS]
4738
64318-79-2 [RN]
Cergem [Trade name]
Cervagem [Trade name]
gemeprost [Spanish] [INN]
More...

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

45KZB1FOLS [DBID]
ONO 802 [DBID]
D02073 [DBID]
SC-37681 [DBID]
UNII:45KZB1FOLS [DBID]
UNII-45KZB1FOLS [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 510.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.9±6.0 kJ/mol
Flash Point: 163.9±23.6 °C
Index of Refraction: 1.533
Molar Refractivity: 113.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 307.21
ACD/KOC (pH 5.5): 2099.48
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 307.21
ACD/KOC (pH 7.4): 2099.48
Polar Surface Area: 84 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 365.3±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-012  (Modified Grain method)
    Subcooled liquid VP: 9.67E-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):  0.3369
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.296E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -9.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9827
   Biowin2 (Non-Linear Model)     :   0.9673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8511  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8598  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7684
   Biowin6 (MITI Non-Linear Model):   0.4425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3684
 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):  1.29E-008 Pa (9.67E-011 mm Hg)
  Log Koa (Koawin est  ): 14.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  233 
       Octanol/air (Koa) model:  59.7 
   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 = 126.6834 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 136.9434 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.013 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.937 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    :  114.7
      Log Koc:  2.059 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.354E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.348  years  
  Kb Half-Life at pH 7:      23.480  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.900 (BCF = 79.34)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.474E+008  hours   (1.031E+007 days)
    Half-Life from Model Lake : 2.699E+009  hours   (1.125E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.0793          1.01         1000       
   Water     20.1            360          1000       
   Soil      68.6            720          1000       
   Sediment  11.2            3.24e+003    0          
     Persistence Time: 548 hr




                    

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