ChemSpider 2D Image | 6beta-(Dimethylamino)-3beta,5-dihydroxy-5alpha-pregnan-20-one | C23H39NO3

6β-(Dimethylamino)-3β,5-dihydroxy-5α-pregnan-20-one

  • Molecular FormulaC23H39NO3
  • Average mass377.561 Da
  • Monoisotopic mass377.292999 Da
  • ChemSpider ID221045

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,5α,6β)-6-(Dimethylamino)-3,5-dihydroxypregnan-20-on [German] [ACD/IUPAC Name]
(3β,5α,6β)-6-(Dimethylamino)-3,5-dihydroxypregnan-20-one [ACD/IUPAC Name]
(3β,5α,6β)-6-(Diméthylamino)-3,5-dihydroxyprégnan-20-one [French] [ACD/IUPAC Name]
6β-(Dimethylamino)-3β,5-dihydroxy-5α-pregnan-20-one
Pregnan-20-one, 6-(dimethylamino)-3,5-dihydroxy-, (3β,5α,6β)- [ACD/Index Name]
7144-27-6 [RN]

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

C14937 [DBID]
NSC73862 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 499.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.4±6.0 kJ/mol
Flash Point: 255.7±28.7 °C
Index of Refraction: 1.556
Molar Refractivity: 107.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.47
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 5.70
ACD/KOC (pH 7.4): 52.52
Polar Surface Area: 61 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 333.9±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-011  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  821.7
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.669E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -11.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0237
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6111  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6619  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2203
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6219
 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):  2.07E-007 Pa (1.55E-009 mm Hg)
  Log Koa (Koawin est  ): 13.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.5 
       Octanol/air (Koa) model:  3.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.9891 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.32
      Log Koc:  1.936 

 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 = 0.849 (BCF = 7.057)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.577E+009  hours   (2.324E+008 days)
    Half-Life from Model Lake : 6.084E+010  hours   (2.535E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.00066         1.35         1000       
   Water     23.2            4.32e+003    1000       
   Soil      76.7            8.64e+003    1000       
   Sediment  0.0952          3.89e+004    0          
     Persistence Time: 2.99e+003 hr

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