ChemSpider 2D Image | (5?,16?,17?,17a?)-17a-hydroxy-17a-methyl-16,17-dihydro-3'H-cyclopropa(16,17)-D-homoandrost-16-en-3-one | C22H34O2

(5?,16?,17?,17a?)-17a-hydroxy-17a-methyl-16,17-dihydro-3'H-cyclopropa(16,17)-D-homoandrost-16-en-3-one

  • Molecular FormulaC22H34O2
  • Average mass330.504 Da
  • Monoisotopic mass330.255890 Da
  • ChemSpider ID139408
  • defined stereocentres - 9 of 9 defined stereocentres


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

(4aS,4bS,6aS,7S,7aR,8aS,9aS,9bR,11aS)-7-Hydroxy-4a,6a,7-trimethyloctadecahydro-2H-cyclopropa[b]chrysen-2-on [German] [ACD/IUPAC Name]
(4aS,4bS,6aS,7S,7aR,8aS,9aS,9bR,11aS)-7-Hydroxy-4a,6a,7-trimethyloctadecahydro-2H-cyclopropa[b]chrysen-2-one [ACD/IUPAC Name]
(4aS,4bS,6aS,7S,7aR,8aS,9aS,9bR,11aS)-7-Hydroxy-4a,6a,7-triméthyloctadécahydro-2H-cyclopropa[b]chrysén-2-one [French] [ACD/IUPAC Name]
(5?,16?,17?,17a?)-17a-hydroxy-17a-methyl-16,17-dihydro-3'H-cyclopropa(16,17)-D-homoandrost-16-en-3-one
2H-Cyclopropa[b]chrysen-2-one, octadecahydro-7-hydroxy-4a,6a,7-trimethyl-, (4aS,4bS,6aS,7S,7aR,8aS,9aS,9bR,11aS)- [ACD/Index Name]
83606-93-3 [RN]
17A-HYDROXY-17A-METHYL-16,17-DIHYDRO-3'H-CYCLOPROPA(16,17)-D-HOMOANDROST-16-EN-3-ONE, (5α,16β,17β,17Aβ)-
18-Hydroxy-18-methyl-16,17-methylene-D-homoandrostane-3-one
18-β-Hydroxy-18-α-methyl-16-α,17-α-methylene-D-homo-5-α-androstane-3-one
3'H-Cyclopropa(16,17)-D-homoandrost-16-en-3-one, 16,17-dihydro-17a-hydroxy-17a-methyl-, (5-α,16-β,17-β,17a-β)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F4VL64J9FG [DBID]
UNII:F4VL64J9FG [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 444.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±6.0 kJ/mol
Flash Point: 189.6±21.3 °C
Index of Refraction: 1.543
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2101.47
ACD/KOC (pH 5.5): 8314.94
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2101.47
ACD/KOC (pH 7.4): 8314.94
Polar Surface Area: 37 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 302.5±3.0 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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-009  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  6.255
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.088 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-009  atm-m3/mole
   Group Method:   3.01E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.997E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -6.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0452
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8099  (months      )
   Biowin4 (Primary Survey Model) :   2.8883  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3029
   Biowin6 (MITI Non-Linear Model):   0.0272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6406
 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):  1.55E-005 Pa (1.16E-007 mm Hg)
  Log Koa (Koawin est  ): 10.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  0.0159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.875 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  0.56 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8606 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7075
      Log Koc:  3.850 

 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 = 2.566 (BCF = 368.5)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.536E+007  hours   (1.473E+006 days)
    Half-Life from Model Lake : 3.858E+008  hours   (1.607E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.00133         6.96         1000       
   Water     8.19            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.39            1.3e+004     0          
     Persistence Time: 2.97e+003 hr




                    

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