ChemSpider 2D Image | Alfaxalone | C21H32O3

Alfaxalone

  • Molecular FormulaC21H32O3
  • Average mass332.477 Da
  • Monoisotopic mass332.235138 Da
  • ChemSpider ID94637
  • defined stereocentres - 8 of 8 defined stereocentres


More details:



Featured data source



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

(3a,5a)-3-Hydroxypregnane-11,20-dione
(3α,5α)-3-Hydroxypregnan-11,20-dion [German] [ACD/IUPAC Name]
(3α,5α)-3-Hydroxypregnane-11,20-dione [ACD/IUPAC Name]
(3α,5α)-3-Hydroxyprégnane-11,20-dione [French] [ACD/IUPAC Name]
23930-19-0 [RN]
3218
3-Hydroxy-5α-pregnane-11,20-dione
3α-Hydroxy-5α-pregnane-11,20-dione
5α-Pregnan-3α-ol-11,20-dione
Alfaxalona [Spanish] [INN]
More...

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

CT 1341 [DBID]
BRN 3217240 [DBID]
EU-0100929 [DBID]
MLS000069684 [DBID]
P5052_SIGMA [DBID]
Prestwick0_001002 [DBID]
Prestwick1_001002 [DBID]
SMR000058494 [DBID]
SPBio_003004 [DBID]
UN 2811 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      GABA EU-OpenScreen [P 5052]
    • Bio Activity:

      A neurosteroid anesthetic that directly activates and potentiates GABAA receptor-activated membrane current (IGABA). Efficacy but not potency is determined by the alpha subunit of the receptor (EC50 v alues are 1.4, 1.8, 2.1, 2.4 and 2.5 ?M for ?1?1?3, ?1?1?1, ?1?1, ?2?1?2L and ?1?1?2L isoforms respectively). Tocris Bioscience 3046
      A neurosteroid anesthetic that directly activates and potentiates GABAA receptor-activated membrane current (IGABA). Efficacy but not potency is determined by the alpha subunit of the receptor (EC50 values are 1.4, 1.8, 2.1, 2.4 and 2.5 ?M for ?1?1?3, ?1?1?1, ?1?1, ?2?1?2L and ?1?1?2L isoforms respectively). Tocris Bioscience 3046
      A neurosteroid anesthetic that directly activates and potentiates GABAA receptor-activated membrane current (IGABA). Efficacy but not potency is determined by the alpha subunit of the receptor (EC50 values are 1.4, 1.8, 2.1, 2.4 and 2.5 muM for alpha1beta1gamma3, alpha1beta1gamma1, beta1gamma1, alpha2beta1gamma2L and alpha1beta1gamma2L isoforms respectively). Tocris Bioscience 3046
      Direct activator and potentiator of GABAA Tocris Bioscience 3046
      GABAA and A-rho Receptors Tocris Bioscience 3046
      Ion Channels Tocris Bioscience 3046
      Ligand-gated Ion Channels Tocris Bioscience 3046

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

Density: 1.1±0.1 g/cm3
Boiling Point: 468.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.2±6.0 kJ/mol
Flash Point: 251.0±23.8 °C
Index of Refraction: 1.533
Molar Refractivity: 92.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 140.00
ACD/KOC (pH 5.5): 1196.22
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 140.00
ACD/KOC (pH 7.4): 1196.22
Polar Surface Area: 54 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 298.9±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) =  2.63
    Log Kow (Exper. database match) =  3.28
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-010  (Modified Grain method)
    Subcooled liquid VP: 2.64E-008 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):  40.38
       log Kow used: 3.28 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1307 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-012  atm-m3/mole
   Group Method:   2.62E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.451E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (exp database)
  Log Kaw used:  -9.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3938
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1552  (months      )
   Biowin4 (Primary Survey Model) :   3.1462  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4886
   Biowin6 (MITI Non-Linear Model):   0.0809
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4455
 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):  3.52E-006 Pa (2.64E-008 mm Hg)
  Log Koa (Koawin est  ): 13.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.852 
       Octanol/air (Koa) model:  2.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5250 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  399.4
      Log Koc:  2.601 

 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 = 1.826 (BCF = 66.93)
       log Kow used: 3.28 (expkow database)

 Volatilization from Water:
    Henry LC:  2.62E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.075E+010  hours   (1.698E+009 days)
    Half-Life from Model Lake : 4.445E+011  hours   (1.852E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       5.26e-006       5.9          1000       
   Water     9.69            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.48            1.3e+004     0          
     Persistence Time: 2.78e+003 hr




                    

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