ChemSpider 2D Image | (6beta)-6,17-Dihydroxy-3,11,20-trioxopregn-4-en-21-yl acetate | C23H30O7

(6β)-6,17-Dihydroxy-3,11,20-trioxopregn-4-en-21-yl acetate

  • Molecular FormulaC23H30O7
  • Average mass418.480 Da
  • Monoisotopic mass418.199158 Da
  • ChemSpider ID196284

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(6β)-6,17-Dihydroxy-3,11,20-trioxopregn-4-en-21-yl acetate [ACD/IUPAC Name]
(6β)-6,17-Dihydroxy-3,11,20-trioxopregn-4-en-21-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (6β)-6,17-dihydroxy-3,11,20-trioxoprégn-4-én-21-yle [French] [ACD/IUPAC Name]
Pregn-4-ene-3,11,20-trione, 21-(acetyloxy)-6,17-dihydroxy-, (6β)- [ACD/Index Name]
13096-52-1 [RN]
PREGN-4-ENE-3,11,20-TRIONE,6B,17,21-TRIHYDROXY-, 21-ACETATE(7CI,8CI)

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

NSC15477 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 620.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.5±6.0 kJ/mol
Flash Point: 213.2±25.0 °C
Index of Refraction: 1.581
Molar Refractivity: 105.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.34
ACD/KOC (pH 5.5): 130.58
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.34
ACD/KOC (pH 7.4): 130.57
Polar Surface Area: 118 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 316.1±5.0 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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-014  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  321.7
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  625.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.568E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -13.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3499
   Biowin2 (Non-Linear Model)     :   0.0139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8707  (months      )
   Biowin4 (Primary Survey Model) :   3.0754  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7530
   Biowin6 (MITI Non-Linear Model):   0.2708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8862
 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):  3.43E-010 Pa (2.57E-012 mm Hg)
  Log Koa (Koawin est  ): 14.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E+003 
       Octanol/air (Koa) model:  25.8 
   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 = 115.6860 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.109 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  15.52
      Log Koc:  1.191 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.998E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.016  days   
  Kb Half-Life at pH 7:      40.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.079 (BCF = 1.199)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.032E+011  hours   (2.097E+010 days)
    Half-Life from Model Lake :  5.49E+012  hours   (2.287E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0119          2.03         1000       
   Water     43.8            1.44e+003    1000       
   Soil      56.1            2.88e+003    1000       
   Sediment  0.0939          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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