ChemSpider 2D Image | (3Z,17beta)-3-{[3-(Dimethylamino)propoxy]imino}androst-4-en-17-ol | C24H40N2O2

(3Z,17β)-3-{[3-(Dimethylamino)propoxy]imino}androst-4-en-17-ol

  • Molecular FormulaC24H40N2O2
  • Average mass388.587 Da
  • Monoisotopic mass388.308990 Da
  • ChemSpider ID7831863
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(3Z,17β)-3-{[3-(Dimethylamino)propoxy]imino}androst-4-en-17-ol [ACD/IUPAC Name]
(3Z,17β)-3-{[3-(Dimethylamino)propoxy]imino}androst-4-en-17-ol [German] [ACD/IUPAC Name]
(3Z,17β)-3-{[3-(Diméthylamino)propoxy]imino}androst-4-én-17-ol [French] [ACD/IUPAC Name]
Androst-4-en-3-one, 17-hydroxy-, (3-(dimethylamino)propyl)oxime, (17β)-
Androst-4-en-3-one, 17-hydroxy-, O-[3-(dimethylamino)propyl]oxime, (3Z,17β)- [ACD/Index Name]
66818-35-7 [RN]
Testosterone 3-(O-dimethylaminopropyl)oxime

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

Density: 1.2±0.1 g/cm3
Boiling Point: 505.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.2±6.0 kJ/mol
Flash Point: 259.2±32.9 °C
Index of Refraction: 1.595
Molar Refractivity: 112.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 1.38
ACD/KOC (pH 5.5): 5.95
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 12.66
ACD/KOC (pH 7.4): 54.53
Polar Surface Area: 45 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 331.2±7.0 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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-010  (Modified Grain method)
    Subcooled liquid VP: 4.81E-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):  0.5364
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8011 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.723E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -7.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1482
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8213  (months      )
   Biowin4 (Primary Survey Model) :   2.8217  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1313
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8906
 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):  6.41E-007 Pa (4.81E-009 mm Hg)
  Log Koa (Koawin est  ): 12.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.68 
       Octanol/air (Koa) model:  0.624 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.3359 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.660 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.702E+005
      Log Koc:  5.826 

 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 = 2.751 (BCF = 563.1)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.966E+006  hours   (1.653E+005 days)
    Half-Life from Model Lake : 4.327E+007  hours   (1.803E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.0274          1.25         1000       
   Water     11.3            1.44e+003    1000       
   Soil      78.1            2.88e+003    1000       
   Sediment  10.6            1.3e+004     0          
     Persistence Time: 1.94e+003 hr




                    

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