ChemSpider 2D Image | Prednisone Impurity 1 | C21H26O5

Prednisone Impurity 1

  • Molecular FormulaC21H26O5
  • Average mass358.428 Da
  • Monoisotopic mass358.178009 Da
  • ChemSpider ID10050847
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(9β,11β)-17,21-Dihydroxy-9,11-epoxypregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(9β,11β)-17,21-Dihydroxy-9,11-epoxypregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(9β,11β)-17,21-Dihydroxy-9,11-époxyprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
230-394-1 [EINECS]
7091-05-6 [RN]
Prednisone Impurity 1
Pregna-1,4-diene-3,20-dione, 9,11-epoxy-17,21-dihydroxy-, (9β,11β)-
Pregna-1,4-diene-3,20-dione, 9,11-epoxy-17,21-dihydroxy-, (9β,11β)- [ACD/Index Name]
(4AS,4bS,5aS,6aS,7R,9aS,9bS)-7-hydroxy-7-(2-hydroxyacetyl)-4a,6a-dimethyl-5a,6,6a,7,8,9,9a,9b,10,11-decahydrocyclopenta[1,2]phenanthro[4,4a-b]oxiren-2(4aH)-one
9b,11b-Epoxy-17,21-dihydroxypregna-1,4-diene-3,20-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04084188 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 564.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.4±6.0 kJ/mol
Flash Point: 201.0±23.6 °C
Index of Refraction: 1.627
Molar Refractivity: 93.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.07
ACD/KOC (pH 5.5): 155.14
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.07
ACD/KOC (pH 7.4): 155.14
Polar Surface Area: 87 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 264.4±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-012  (Modified Grain method)
    Subcooled liquid VP: 3.03E-010 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):  313.1
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  119.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.116E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -7.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3338
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6649  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7921  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5191
   Biowin6 (MITI Non-Linear Model):   0.0900
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2445
 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):  4.04E-008 Pa (3.03E-010 mm Hg)
  Log Koa (Koawin est  ): 8.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  74.3 
       Octanol/air (Koa) model:  0.00019 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.1100 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.941 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.834E-002  L/mol-sec
  Ka Half-Life at pH 7:       2.486  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.423 (BCF = 2.647)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  9.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.218E+006  hours   (5.075E+004 days)
    Half-Life from Model Lake : 1.329E+007  hours   (5.537E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.103           3.28         1000       
   Water     43.4            4.32e+003    1000       
   Soil      56.4            8.64e+003    1000       
   Sediment  0.111           3.89e+004    0          
     Persistence Time: 1.29e+003 hr




                    

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