ChemSpider 2D Image | Androstadienone | C19H26O

Androstadienone

  • Molecular FormulaC19H26O
  • Average mass270.409 Da
  • Monoisotopic mass270.198364 Da
  • ChemSpider ID83932
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

4075-07-4 [RN]
Androsta-4,16-dien-3-on [German] [ACD/IUPAC Name]
Androsta-4,16-dien-3-one [ACD/Index Name] [ACD/IUPAC Name]
Androsta-4,16-dién-3-one [French] [ACD/IUPAC Name]
Androstadienone
(8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
.??.4,16-androstadien-3-one
.δ.4,16-androstadien-3-one
04/07/4075
07/04/4075
More...

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

ZUZ4FHD36E [DBID]
NSC 93234 [DBID]
UNII:ZUZ4FHD36E [DBID]
UNII-ZUZ4FHD36E [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 390.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 179.2±18.7 °C
Index of Refraction: 1.559
Molar Refractivity: 81.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 874.44
ACD/KOC (pH 5.5): 4439.07
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 874.44
ACD/KOC (pH 7.4): 4439.07
Polar Surface Area: 17 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 40.5±5.0 dyne/cm
Molar Volume: 252.3±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00021 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):  2.175
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5907 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.632E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -2.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2578
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1549  (months      )
   Biowin4 (Primary Survey Model) :   3.1285  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3554
   Biowin6 (MITI Non-Linear Model):   0.0947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3257
 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):  0.028 Pa (0.00021 mm Hg)
  Log Koa (Koawin est  ): 7.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  2.75E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00386 
       Mackay model           :  0.0085 
       Octanol/air (Koa) model:  0.00022 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.9404 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.823 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.768E+004
      Log Koc:  4.442 

 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 = 2.836 (BCF = 685.8)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.03  hours
    Half-Life from Model Lake :      280.1  hours   (11.67 days)

 Removal In Wastewater Treatment:
    Total removal:              61.60  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.51  percent
    Total to Air:                1.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0514          1.45         1000       
   Water     8.88            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  10.8            1.3e+004     0          
     Persistence Time: 1.71e+003 hr




                    

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