ChemSpider 2D Image | (3beta,5alpha,20R)-20-{[2-(Dimethylamino)ethyl]amino}pregnan-3-ol | C25H46N2O

(3β,5α,20R)-20-{[2-(Dimethylamino)ethyl]amino}pregnan-3-ol

  • Molecular FormulaC25H46N2O
  • Average mass390.646 Da
  • Monoisotopic mass390.361023 Da
  • ChemSpider ID89854
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(3β,5α,20R)-20-{[2-(Dimethylamino)ethyl]amino}pregnan-3-ol [ACD/IUPAC Name]
(3β,5α,20R)-20-{[2-(Dimethylamino)ethyl]amino}pregnan-3-ol [German] [ACD/IUPAC Name]
(3β,5α,20R)-20-{[2-(Diméthylamino)éthyl]amino}prégnan-3-ol [French] [ACD/IUPAC Name]
Pregnan-3-ol, 20-[[2-(dimethylamino)ethyl]amino]-, (3β,5α,20R)- [ACD/Index Name]
20α-((2-(Dimethylamino)ethyl)amino)-5α-pregnan-3β-ol
22232-45-7 [RN]
2278-46-8 [RN]
6592-89-8 [RN]
Pregnan-3-ol, 20-((2-(dimethylamino)ethyl)amino)-, (3β,5α,20S)-

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

NSC 224244 [DBID]
SC 11952 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 485.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.5±6.0 kJ/mol
Flash Point: 247.1±20.4 °C
Index of Refraction: 1.521
Molar Refractivity: 118.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.05
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 6.79
ACD/KOC (pH 7.4): 24.94
Polar Surface Area: 36 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 388.8±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-010  (Modified Grain method)
    Subcooled liquid VP: 8.22E-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):  3.862
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  395.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.662E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -9.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3010
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8412  (months      )
   Biowin4 (Primary Survey Model) :   2.8620  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0972
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9523
 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):  1.1E-006 Pa (8.22E-009 mm Hg)
  Log Koa (Koawin est  ): 14.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74 
       Octanol/air (Koa) model:  60 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.1549 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.391E+005
      Log Koc:  5.530 

 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 = 2.875 (BCF = 750)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.648E+008  hours   (1.103E+007 days)
    Half-Life from Model Lake : 2.889E+009  hours   (1.204E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.00229         1.2          1000       
   Water     7.63            1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  10.4            1.3e+004     0          
     Persistence Time: 3.02e+003 hr




                    

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