ChemSpider 2D Image | quinbolone | C24H32O2


  • Molecular FormulaC24H32O2
  • Average mass352.510 Da
  • Monoisotopic mass352.240234 Da
  • ChemSpider ID8536132
  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(17β)-17-(1-Cyclopenten-1-yloxy)androsta-1,4-dien-3-on [German] [ACD/IUPAC Name]
(17β)-17-(1-Cyclopenten-1-yloxy)androsta-1,4-dien-3-one [ACD/IUPAC Name]
(17β)-17-(1-Cyclopentén-1-yloxy)androsta-1,4-dién-3-one [French] [ACD/IUPAC Name]
1-Dehydrotestosterone 17-Cyclopent-1'-enyl Ether
2487-63-0 [RN]
Androsta-1,4-dien-3-one, 17-(1-cyclopenten-1-yloxy)-, (17β)- [ACD/Index Name]

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

1643 [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: 500.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 203.7±23.7 °C
    Index of Refraction: 1.576
    Molar Refractivity: 104.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.81
    ACD/LogD (pH 5.5): 5.15
    ACD/BCF (pH 5.5): 4841.19
    ACD/KOC (pH 5.5): 15110.58
    ACD/LogD (pH 7.4): 5.15
    ACD/BCF (pH 7.4): 4841.19
    ACD/KOC (pH 7.4): 15110.58
    Polar Surface Area: 26 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 43.9±5.0 dyne/cm
    Molar Volume: 314.4±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) =  5.45
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  429.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  172.58  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.18E-007  (Modified Grain method)
        Subcooled liquid VP: 3.97E-006 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):  0.1335
           log Kow used: 5.45 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.46981 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
           Vinyl/Allyl Ethers
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.06E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.100E-007 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.45  (KowWin est)
      Log Kaw used:  -3.684  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.134
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.1287
       Biowin2 (Non-Linear Model)     :   0.0001
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9648  (months      )
       Biowin4 (Primary Survey Model) :   3.0003  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1707
       Biowin6 (MITI Non-Linear Model):   0.0126
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.8571
     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):  0.000529 Pa (3.97E-006 mm Hg)
      Log Koa (Koawin est  ): 9.134
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00567 
           Octanol/air (Koa) model:  0.000334 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.17 
           Mackay model           :  0.312 
           Octanol/air (Koa) model:  0.026 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 185.5600 E-12 cm3/molecule-sec
          Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.692 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    38.281250 E-17 cm3/molecule-sec
          Half-Life =     0.030 Days (at 7E11 mol/cm3)
          Half-Life =     43.108 Min
       Fraction sorbed to airborne particulates (phi): 0.241 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.76E+004
          Log Koc:  4.760 
     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 = 3.494 (BCF = 3119)
           log Kow used: 5.45 (estimated)
     Volatilization from Water:
        Henry LC:  5.06E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      219.2  hours   (9.132 days)
        Half-Life from Model Lake :       2548  hours   (106.2 days)
     Removal In Wastewater Treatment:
        Total removal:              87.62  percent
        Total biodegradation:        0.74  percent
        Total sludge adsorption:    86.86  percent
        Total to Air:                0.02  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.00823         0.473        1000       
       Water     5.71            1.44e+003    1000       
       Soil      49.8            2.88e+003    1000       
       Sediment  44.4            1.3e+004     0          
         Persistence Time: 2.79e+003 hr

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