ChemSpider 2D Image | azacosterol | C25H44N2O

azacosterol

  • Molecular FormulaC25H44N2O
  • Average mass388.630 Da
  • Monoisotopic mass388.345367 Da
  • ChemSpider ID8198772
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3b,17b)-[[3-(Dimethylamino)propyl]methylamino]androst-5-en-3b-ol
(3β,17β)-17-{[3-(Dimethylamino)propyl](methyl)amino}androst-5-en-3-ol [ACD/IUPAC Name]
(3β,17β)-17-{[3-(Dimethylamino)propyl](methyl)amino}androst-5-en-3-ol [German] [ACD/IUPAC Name]
(3β,17β)-17-{[3-(Diméthylamino)propyl](méthyl)amino}androst-5-én-3-ol [French] [ACD/IUPAC Name]
17-β-((3-(Dimethylamino)propyl)methylamino)androst-5-en-3-β-ol
2126
313-05-3 [RN]
Androst-5-en-3-ol, 17-((3-(dimethylamino)propyl)methylamino)-, (3β,17β)-
Androst-5-en-3-ol, 17-[[3-(dimethylamino)propyl]methylamino]-, (3β,17β)- [ACD/Index Name]
Androst-5-en-3-β-ol, 17-β-((3-(dimethylamino)propyl)methylamino)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 490.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.2±6.0 kJ/mol
Flash Point: 210.4±26.0 °C
Index of Refraction: 1.553
Molar Refractivity: 118.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 2.24
ACD/KOC (pH 7.4): 8.95
Polar Surface Area: 27 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 370.5±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-010  (Modified Grain method)
    Subcooled liquid VP: 7.96E-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):  7.052
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  350.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.305E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -9.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0571
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5665  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5336  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0592
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0056
 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):  1.06E-006 Pa (7.96E-009 mm Hg)
  Log Koa (Koawin est  ): 13.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83 
       Octanol/air (Koa) model:  17.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.9811 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.285 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  5.108E+004
      Log Koc:  4.708 

 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 = 2.650 (BCF = 447.1)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.537E+008  hours   (6.404E+006 days)
    Half-Life from Model Lake : 1.677E+009  hours   (6.986E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.00135         0.709        1000       
   Water     4.16            4.32e+003    1000       
   Soil      91.5            8.64e+003    1000       
   Sediment  4.38            3.89e+004    0          
     Persistence Time: 7.32e+003 hr




                    

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