ChemSpider 2D Image | prednisolamate | C27H39NO6

prednisolamate

  • Molecular FormulaC27H39NO6
  • Average mass473.602 Da
  • Monoisotopic mass473.277740 Da
  • ChemSpider ID16735978
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl N,N-diethylglycinate [ACD/IUPAC Name]
(11β)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl-N,N-diethylglycinat [German] [ACD/IUPAC Name]
11b,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-(N,N-Diethylglycine) Ester
1531
17140-01-1 [RN]
227-064-4 [EINECS]
5626-34-6 [RN]
Glycine, N,N-diethyl-, (11β)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl ester [ACD/Index Name]
N,N-Diéthylglycinate de (11β)-11,17-dihydroxy-3,20-dioxoprégna-1,4-dién-21-yle [French] [ACD/IUPAC Name]
N,N-Diethylglycine 11b,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl Ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 629.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.8±6.0 kJ/mol
Flash Point: 334.6±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 127.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.85
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 14.62
ACD/KOC (pH 7.4): 145.15
Polar Surface Area: 104 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 383.3±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-015  (Modified Grain method)
    MP  (exp database):  176 deg C
    Subcooled liquid VP: 3.59E-013 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):  110.1
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.502E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -11.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1116
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5166  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7301  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5278
   Biowin6 (MITI Non-Linear Model):   0.0420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5978
 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):  4.79E-011 Pa (3.59E-013 mm Hg)
  Log Koa (Koawin est  ): 14.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E+004 
       Octanol/air (Koa) model:  25.2 
   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 = 157.3800 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.816 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    :  81.9
      Log Koc:  1.913 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.491E+000  L/mol-sec
  Kb Half-Life at pH 8:      20.286  hours  
  Kb Half-Life at pH 7:       8.452  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.094 (BCF = 12.42)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.498E+010  hours   (1.041E+009 days)
    Half-Life from Model Lake : 2.725E+011  hours   (1.136E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.0223          1.51         1000       
   Water     18.6            4.32e+003    1000       
   Soil      81.3            8.64e+003    1000       
   Sediment  0.122           3.89e+004    0          
     Persistence Time: 2.6e+003 hr




                    

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