ChemSpider 2D Image | Prednicarbate | C27H36O8

Prednicarbate

  • Molecular FormulaC27H36O8
  • Average mass488.570 Da
  • Monoisotopic mass488.241028 Da
  • ChemSpider ID5145991
  • defined stereocentres - 7 of 7 defined stereocentres


More details:



Featured data source



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

(11b)-17-[(Ethoxycarbonyl)oxy]-11-hydroxy-21-(1-oxopropoxy)pregna-1,4-diene-3,20-dione
(11β)-17-[(ethoxycarbonyl)oxy]-11-hydroxy-3,20-dioxopregna-1,4-dien-21-yl propanoate
(11β)-17-[(Ethoxycarbonyl)oxy]-11-hydroxy-3,20-dioxopregna-1,4-dien-21-yl propionate [ACD/IUPAC Name]
(11β)-17-[(Ethoxycarbonyl)oxy]-11-hydroxy-3,20-dioxopregna-1,4-dien-21-ylpropionat [German] [ACD/IUPAC Name]
11b,17,21-Trihydroxypregna-1,4-diene-3,20-dione 17-(Ethyl Carbonate) 21-Propionate
11β,17,21-Trihydroxypregna-1,4-diene-3,20-dione 17-(ethyl carbonate) 21-propionate
2-{(8S,9S,10R,11S,13S,14S,17R)-17-[(ethoxycarbonyl)oxy]-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl}-2-oxoethyl propanoate
2-{(8S,9S,10R,11S,13S,14S,17R)-17-[(Ethoxycarbonyl)oxy]-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl}-2-oxoethylpropanoat
277-590-3 [EINECS]
4968
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HOE 777 [DBID]
HOE-777 [DBID]
Prestwick0_001044 [DBID]
Prestwick1_001044 [DBID]
S-770777 [DBID]
SPBio_002904 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 640.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.4±6.0 kJ/mol
Flash Point: 209.4±25.0 °C
Index of Refraction: 1.560
Molar Refractivity: 125.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 245.22
ACD/KOC (pH 5.5): 1786.67
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 245.22
ACD/KOC (pH 7.4): 1786.67
Polar Surface Area: 116 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 388.5±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-015  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  5.078
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.140E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -13.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3097
   Biowin2 (Non-Linear Model)     :   0.0081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7383  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9965  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5187
   Biowin6 (MITI Non-Linear Model):   0.0412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5489
 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):  1.6E-010 Pa (1.2E-012 mm Hg)
  Log Koa (Koawin est  ): 16.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+004 
       Octanol/air (Koa) model:  4.83E+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 =  72.9588 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.759 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    :  764
      Log Koc:  2.883 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.686E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.758  days   
  Kb Half-Life at pH 7:      47.575  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.764 (BCF = 58.02)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.569E+011  hours   (2.737E+010 days)
    Half-Life from Model Lake : 7.166E+012  hours   (2.986E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.00403         3.01         1000       
   Water     6.1             4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  0.29            3.89e+004    0          
     Persistence Time: 6.42e+003 hr




                    

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