ChemSpider 2D Image | 9(10)-Dehydronandrolone | C18H24O2

9(10)-Dehydronandrolone

  • Molecular FormulaC18H24O2
  • Average mass272.382 Da
  • Monoisotopic mass272.177643 Da
  • ChemSpider ID9922410

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(17β)-17-Hydroxyestra-4,9-dien-3-on [German] [ACD/IUPAC Name]
(17β)-17-Hydroxyestra-4,9-dien-3-one [ACD/IUPAC Name]
(17β)-17-Hydroxyestra-4,9-dién-3-one [French] [ACD/IUPAC Name]
17β-Hydroxyestra-4,9-dien-3-one
6218-29-7 [RN]
9(10)-Dehydronandrolone
Estra-4,9-dien-3-one, 17-hydroxy-, (17β)- [ACD/Index Name]
(8S,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
(8s,13s,14s,17s)-17-hydroxy-13-methyl-6,7,8,11,12,13,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3(2h)-one
17?-hydroxy-estra-4,9(10)-dien-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZX4VV1AKUF [DBID]
UNII:ZX4VV1AKUF [DBID]
ZINC04026402 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 466.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±6.0 kJ/mol
    Flash Point: 198.6±21.3 °C
    Index of Refraction: 1.585
    Molar Refractivity: 78.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 162.45
    ACD/KOC (pH 5.5): 1330.57
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 162.45
    ACD/KOC (pH 7.4): 1330.57
    Polar Surface Area: 37 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 47.0±5.0 dyne/cm
    Molar Volume: 232.7±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-008  (Modified Grain method)
    Subcooled liquid VP: 3.44E-007 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):  206.9
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  236.46 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 :   2.65E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.655E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -6.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5995
   Biowin2 (Non-Linear Model)     :   0.1281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5226  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4085  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4500
   Biowin6 (MITI Non-Linear Model):   0.1751
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7521
 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):  4.59E-005 Pa (3.44E-007 mm Hg)
  Log Koa (Koawin est  ): 9.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0654 
       Octanol/air (Koa) model:  0.00164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.703 
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  0.116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.0639 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.498 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1445.900635 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.141 Min
   Fraction sorbed to airborne particulates (phi): 0.771 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  906.3
      Log Koc:  2.957 

 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 = 1.502 (BCF = 31.79)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.646E+005  hours   (1.519E+004 days)
    Half-Life from Model Lake : 3.978E+006  hours   (1.658E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.000884        0.0186       1000       
   Water     20.2            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.339           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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