ChemSpider 2D Image | Azastene | C23H33NO2


  • Molecular FormulaC23H33NO2
  • Average mass355.514 Da
  • Monoisotopic mass355.251129 Da
  • ChemSpider ID9900482
  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,3aS,3bR,10aR,10bS,12aS)-1,6,6,10a,12a-Pentamethyl-2,3,3a,3b,4,6,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol [ACD/IUPAC Name]
(1S,3aS,3bR,10aR,10bS,12aS)-1,6,6,10a,12a-Pentamethyl-2,3,3a,3b,4,6,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol [German] [ACD/IUPAC Name]
(1S,3aS,3bR,10aR,10bS,12aS)-1,6,6,10a,12a-Pentaméthyl-2,3,3a,3b,4,6,10,10a,10b,11,12,12a-dodécahydro-1H-cyclopenta[7,8]phénanthro[3,2-d][1,2]oxazol-1-ol [French] [ACD/IUPAC Name]
13074-00-5 [RN]
1H-Cyclopenta[7,8]phenanthro[3,2-d]isoxazol-1-ol, 2,3,3a,3b,4,6,10,10a,10b,11,12,12a-dodecahydro-1,6,6,10a,12a-pentamethyl-, (1S,3aS,3bR,10aR,10bS,12aS)- [ACD/Index Name]
Azastene [Wiki]

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

WIN 17625 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 462.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 233.5±28.7 °C
Index of Refraction: 1.576
Molar Refractivity: 102.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 9973.60
ACD/KOC (pH 5.5): 25349.38
ACD/LogD (pH 7.4): 5.56
ACD/BCF (pH 7.4): 9973.60
ACD/KOC (pH 7.4): 25349.38
Polar Surface Area: 46 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 310.4±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-009  (Modified Grain method)
    Subcooled liquid VP: 6.62E-008 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):  0.1523
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.959E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -6.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1028
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4902  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6525  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0217
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6712
 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):  8.83E-006 Pa (6.62E-008 mm Hg)
  Log Koa (Koawin est  ): 11.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.34 
       Octanol/air (Koa) model:  0.0843 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.925 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.871 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.7055 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.960 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.5E+005
      Log Koc:  5.544 

 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 = 3.426 (BCF = 2666)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.773E+004  hours   (2822 days)
    Half-Life from Model Lake :  7.39E+005  hours   (3.079E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.011           1.78         1000       
   Water     3.12            4.32e+003    1000       
   Soil      64.3            8.64e+003    1000       
   Sediment  32.6            3.89e+004    0          
     Persistence Time: 6.94e+003 hr


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