ChemSpider 2D Image | Minaxolone | C25H43NO3

Minaxolone

  • Molecular FormulaC25H43NO3
  • Average mass405.614 Da
  • Monoisotopic mass405.324280 Da
  • ChemSpider ID64967
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(2b,3a,5a,11a)-11-(Dimethylamino)-2-ethoxy-3-hydroxypregnan-20-one
(2β,3α,5α,11α)-11-(Dimethylamino)-2-ethoxy-3-hydroxypregnan-20-on [German] [ACD/IUPAC Name]
(2β,3α,5α,11α)-11-(Dimethylamino)-2-ethoxy-3-hydroxypregnan-20-one [ACD/IUPAC Name]
(2β,3α,5α,11α)-11-(Diméthylamino)-2-éthoxy-3-hydroxyprégnan-20-one [French] [ACD/IUPAC Name]
11a-(dimethylamino)-2b-ethoxy-3a-hydroxy-5a-pregnan-20-one
62571-87-3 [RN]
Minaxolona [Spanish] [INN]
Minaxolone [BAN] [INN] [USAN] [Wiki]
Minaxolonum [Latin]
Pregnan-20-one, 11-(dimethylamino)-2-ethoxy-3-hydroxy-, (2β,3α,5α,11α)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCI 12923 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 502.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.8±6.0 kJ/mol
Flash Point: 257.6±30.1 °C
Index of Refraction: 1.534
Molar Refractivity: 116.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.90
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 9.07
ACD/KOC (pH 7.4): 55.38
Polar Surface Area: 50 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 42.4±5.0 dyne/cm
Molar Volume: 375.7±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-011  (Modified Grain method)
    Subcooled liquid VP: 3.28E-009 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):  126.7
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1438.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.481E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -11.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2005
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7526  (months      )
   Biowin4 (Primary Survey Model) :   2.7651  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1257
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3995
 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):  4.37E-007 Pa (3.28E-009 mm Hg)
  Log Koa (Koawin est  ): 14.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86 
       Octanol/air (Koa) model:  39.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.1381 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  587.4
      Log Koc:  2.769 

 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 = 1.425 (BCF = 26.59)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.362E+010  hours   (5.673E+008 days)
    Half-Life from Model Lake : 1.485E+011  hours   (6.189E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.000159        1.64         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.177           1.3e+004     0          
     Persistence Time: 2.55e+003 hr




                    

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