ChemSpider 2D Image | (1S,3aS,3bR,5aS,10aS,10bS,12aS)-10a,12a-Dimethyl-1,2,3,3a,3b,4,5,5a,6,7,10,10a,10b,11,12,12a-hexadecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-ol | C20H30N2O

(1S,3aS,3bR,5aS,10aS,10bS,12aS)-10a,12a-Dimethyl-1,2,3,3a,3b,4,5,5a,6,7,10,10a,10b,11,12,12a-hexadecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-ol

  • Molecular FormulaC20H30N2O
  • Average mass314.465 Da
  • Monoisotopic mass314.235809 Da
  • ChemSpider ID10071620

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,3aS,3bR,5aS,10aS,10bS,12aS)-10a,12a-Dimethyl-1,2,3,3a,3b,4,5,5a,6,7,10,10a,10b,11,12,12a-hexadecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-ol [ACD/IUPAC Name]
(1S,3aS,3bR,5aS,10aS,10bS,12aS)-10a,12a-Dimethyl-1,2,3,3a,3b,4,5,5a,6,7,10,10a,10b,11,12,12a-hexadecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-ol [German] [ACD/IUPAC Name]
(1S,3aS,3bR,5aS,10aS,10bS,12aS)-10a,12a-Diméthyl-1,2,3,3a,3b,4,5,5a,6,7,10,10a,10b,11,12,12a-hexadécahydrocyclopenta[5,6]naphto[1,2-f]indazol-1-ol [French] [ACD/IUPAC Name]
28032-00-0 [RN]
99996-65-3 [RN]
Cyclopenta[5,6]naphth[1,2-f]indazol-1-ol, 1,2,3,3a,3b,4,5,5a,6,7,10,10a,10b,11,12,12a-hexadecahydro-10a,12a-dimethyl-, (1S,3aS,3bR,5aS,10aS,10bS,12aS)- [ACD/Index Name]
(5?,17?)-1'H-androstano[3,2-c]pyrazol-17-ol
[3,2-c]Pyrazole-5?-androstan-17?-ol
[3,2-c]Pyrazole-5α-androstan-17β-ol
17b-Hydroxy-5a-androstano[3,2-c]pyrazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HDF2B5O3HZ [DBID]
ZINC04694684 [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: 491.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 251.0±28.7 °C
    Index of Refraction: 1.585
    Molar Refractivity: 91.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 4.33
    ACD/BCF (pH 5.5): 1147.82
    ACD/KOC (pH 5.5): 5331.28
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1194.91
    ACD/KOC (pH 7.4): 5549.96
    Polar Surface Area: 49 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 272.5±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-010  (Modified Grain method)
    Subcooled liquid VP: 6.03E-009 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):  4.167
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.327 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.142E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -7.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4980
   Biowin2 (Non-Linear Model)     :   0.0672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0903  (months      )
   Biowin4 (Primary Survey Model) :   3.0795  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1512
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7206
 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):  8.04E-007 Pa (6.03E-009 mm Hg)
  Log Koa (Koawin est  ): 11.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73 
       Octanol/air (Koa) model:  0.126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.9322 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9989
      Log Koc:  4.000 

 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 = 2.352 (BCF = 224.7)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.381E+006  hours   (9.922E+004 days)
    Half-Life from Model Lake : 2.598E+007  hours   (1.082E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.041           1.85         1000       
   Water     12.5            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  3.4             1.3e+004     0          
     Persistence Time: 1.83e+003 hr

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