ChemSpider 2D Image | Org 20599 | C25H40ClNO3

Org 20599

  • Molecular FormulaC25H40ClNO3
  • Average mass438.043 Da
  • Monoisotopic mass437.269684 Da
  • ChemSpider ID8025739

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2β,3α,5α)-21-Chlor-3-hydroxy-2-(4-morpholinyl)pregnan-20-on [German] [ACD/IUPAC Name]
(2β,3α,5α)-21-Chloro-3-hydroxy-2-(4-morpholinyl)pregnan-20-one [ACD/IUPAC Name]
(2β,3α,5α)-21-Chloro-3-hydroxy-2-(4-morpholinyl)prégnan-20-one [French] [ACD/IUPAC Name]
(2β,3α,5α)-21-Chloro-3-hydroxy-2-(morpholin-4-yl)pregnan-20-one
156685-94-8 [RN]
Org 20599 [Wiki]
Pregnan-20-one, 21-chloro-3-hydroxy-2-(4-morpholinyl)-, (2β,3α,5α)- [ACD/Index Name]
(2b,3a,5a)-21-Chloro-3-hydroxy-2-(4-morpholinyl)pregnan-20-one
[156685-94-8] [RN]
187652-71-7 [RN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      GABAA and A-rho Receptors Tocris Bioscience 2738
      Ion Channels Tocris Bioscience 2738
      Ligand-gated Ion Channels Tocris Bioscience 2738
      Positive allosteric modulator and at higher concentrations direct agonist of GABAA receptors (EC50 = 1.1 ?M). Also displays positive modulation of glycine receptors (EC50 = 22.9 ?M). Anesthetic steroi d; induces hypnosis and loss of righting reflexes in mice. Tocris Bioscience 2738
      Positive allosteric modulator and at higher concentrations direct agonist of GABAA receptors (EC50 = 1.1 ?M). Also displays positive modulation of glycine receptors (EC50 = 22.9 ?M). Anesthetic steroid; induces hypnosis and loss of righting reflexes in mice. Tocris Bioscience 2738
      Positive allosteric modulator and at higher concentrations direct agonist of GABAA receptors (EC50 = 1.1 muM). Also displays positive modulation of glycine receptors (EC50 = 22.9 muM). Anesthetic steroid; induces hypnosis and loss of righting reflexes in mice. Tocris Bioscience 2738
      Positive allosteric modulator and direct agonist of GABAA receptors Tocris Bioscience 2738

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

Density: 1.2±0.1 g/cm3
Boiling Point: 544.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.6±6.0 kJ/mol
Flash Point: 283.0±30.1 °C
Index of Refraction: 1.546
Molar Refractivity: 119.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 14.11
ACD/KOC (pH 5.5): 76.64
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 424.15
ACD/KOC (pH 7.4): 2303.34
Polar Surface Area: 50 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 376.0±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-012  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  52.04
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1157.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.185E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -12.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3273
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5077  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6177  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1148
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7354
 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):  1.53E-008 Pa (1.15E-010 mm Hg)
  Log Koa (Koawin est  ): 15.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  196 
       Octanol/air (Koa) model:  418 
   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 = 205.9277 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1473
      Log Koc:  3.168 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.590 (BCF = 38.93)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.145E+010  hours   (3.81E+009 days)
    Half-Life from Model Lake : 9.976E+011  hours   (4.157E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.000305        1.25         1000       
   Water     7.1             4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  0.185           3.89e+004    0          
     Persistence Time: 6.31e+003 hr

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