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Search term: MF = 'C_{22}H_{34}O'
ChemSpider 2D Image | (4beta)-4-Propylandrost-5-en-17-one | C22H34O

(4β)-4-Propylandrost-5-en-17-one

  • Molecular FormulaC22H34O
  • Average mass314.505 Da
  • Monoisotopic mass314.260956 Da
  • ChemSpider ID9316679

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4β)-4-Propylandrost-5-en-17-on [German] [ACD/IUPAC Name]
(4β)-4-Propylandrost-5-en-17-one [ACD/IUPAC Name]
(4β)-4-Propylandrost-5-én-17-one [French] [ACD/IUPAC Name]
Androst-5-en-17-one, 4-propyl-, (4β)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 419.6±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 178.4±23.4 °C
Index of Refraction: 1.532
Molar Refractivity: 95.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.93
ACD/LogD (pH 5.5): 5.88
ACD/BCF (pH 5.5): 17367.81
ACD/KOC (pH 5.5): 37704.79
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 17367.81
ACD/KOC (pH 7.4): 37704.79
Polar Surface Area: 17 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 38.3±5.0 dyne/cm
Molar Volume: 308.3±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-006  (Modified Grain method)
    Subcooled liquid VP: 4.35E-005 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):  0.089
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48758 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.283E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -1.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2368
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0574  (months      )
   Biowin4 (Primary Survey Model) :   3.0649  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3433
   Biowin6 (MITI Non-Linear Model):   0.0690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2868
 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):  0.0058 Pa (4.35E-005 mm Hg)
  Log Koa (Koawin est  ): 7.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000517 
       Octanol/air (Koa) model:  1.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0183 
       Mackay model           :  0.0397 
       Octanol/air (Koa) model:  0.000943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.5081 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.048 Hrs
   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): 0.029 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.685E+005
      Log Koc:  5.227 

 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 = 3.857 (BCF = 7201)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.000423 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.264  hours
    Half-Life from Model Lake :      195.2  hours   (8.134 days)

 Removal In Wastewater Treatment:
    Total removal:              91.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.66  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0265          1.34         1000       
   Water     2.91            1.44e+003    1000       
   Soil      45.8            2.88e+003    1000       
   Sediment  51.2            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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