ChemSpider 2D Image | (16E)-16-[(Diethylamino)methylene]-3-hydroxyandrost-5-en-17-one | C24H37NO2

(16E)-16-[(Diethylamino)methylene]-3-hydroxyandrost-5-en-17-one

  • Molecular FormulaC24H37NO2
  • Average mass371.556 Da
  • Monoisotopic mass371.282440 Da
  • ChemSpider ID4512028

  • Double-bond stereo - Double-bond stereo

More details:

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

(16E)-16-[(Diethylamino)methylen]-3-hydroxyandrost-5-en-17-on [German] [ACD/IUPAC Name]
(16E)-16-[(Diethylamino)methylene]-3-hydroxyandrost-5-en-17-one [ACD/IUPAC Name]
(16E)-16-[(Diéthylamino)méthylène]-3-hydroxyandrost-5-én-17-one [French] [ACD/IUPAC Name]
Androst-5-en-17-one, 16-[(diethylamino)methylene]-3-hydroxy-, (16E)- [ACD/Index Name]
26013-75-2 [RN]
MLS002667698

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

NSC54707 [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: 504.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.1±6.0 kJ/mol
Flash Point: 259.0±30.1 °C
Index of Refraction: 1.564
Molar Refractivity: 109.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 421.65
ACD/KOC (pH 5.5): 1579.41
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2388.60
ACD/KOC (pH 7.4): 8947.10
Polar Surface Area: 41 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 337.5±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-011  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  27.07
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.713 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.615E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -9.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1631
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8365  (months      )
   Biowin4 (Primary Survey Model) :   2.8240  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2367
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2620
 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):  3.83E-007 Pa (2.87E-009 mm Hg)
  Log Koa (Koawin est  ): 13.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84 
       Octanol/air (Koa) model:  4.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.9417 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.503 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   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    :  2.021E+004
      Log Koc:  4.306 

 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 = 2.218 (BCF = 165.3)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.501E+008  hours   (6.253E+006 days)
    Half-Life from Model Lake : 1.637E+009  hours   (6.822E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.00851         0.767        1000       
   Water     10.7            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  1.91            1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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