ChemSpider 2D Image | (1S,3aS,3bR,10aS,10bS,12aS)-1-(Chloroethynyl)-10a,12a-dimethyl-2,3,3a,3b,6a,10a,10b,11,12,12a-decahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol | C22H24ClNO2

(1S,3aS,3bR,10aS,10bS,12aS)-1-(Chloroethynyl)-10a,12a-dimethyl-2,3,3a,3b,6a,10a,10b,11,12,12a-decahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol

  • Molecular FormulaC22H24ClNO2
  • Average mass369.884 Da
  • Monoisotopic mass369.149567 Da
  • ChemSpider ID2340320

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1S,3aS,3bR,10aS,10bS,12aS)-1-(Chlorethinyl)-10a,12a-dimethyl-2,3,3a,3b,6a,10a,10b,11,12,12a-decahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol [German] [ACD/IUPAC Name]
(1S,3aS,3bR,10aS,10bS,12aS)-1-(Chloroethynyl)-10a,12a-dimethyl-2,3,3a,3b,6a,10a,10b,11,12,12a-decahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol [ACD/IUPAC Name]
(1S,3aS,3bR,10aS,10bS,12aS)-1-(Chloroéthynyl)-10a,12a-diméthyl-2,3,3a,3b,6a,10a,10b,11,12,12a-décahydro-1H-cyclopenta[7,8]phénanthro[3,2-d][1,2]oxazol-1-ol [French] [ACD/IUPAC Name]
1H-Cyclopenta[7,8]phenanthro[3,2-d]isoxazol-1-ol, 1-(2-chloroethynyl)-2,3,3a,3b,6a,10a,10b,11,12,12a-decahydro-10a,12a-dimethyl-, (1S,3aS,3bR,10aS,10bS,12aS)- [ACD/Index Name]
121565-24-0 [RN]
21-Chloro-6-dehydrodanazol
Pregna-2,4,6-trien-20-yno(2,3-d)isoxazol-17-ol, 21-chloro-, (17α)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 516.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.7±6.0 kJ/mol
Flash Point: 265.9±32.9 °C
Index of Refraction: 1.663
Molar Refractivity: 102.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2309.94
ACD/KOC (pH 5.5): 8897.36
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2309.89
ACD/KOC (pH 7.4): 8897.16
Polar Surface Area: 42 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 276.2±7.0 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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-010  (Modified Grain method)
    Subcooled liquid VP: 8.2E-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):  16.76
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0078 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.791E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -6.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0917
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5722  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7531  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0177
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9173
 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):  1.09E-006 Pa (8.2E-009 mm Hg)
  Log Koa (Koawin est  ): 8.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74 
       Octanol/air (Koa) model:  0.000202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.0159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.8896 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.680 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    41.616676 E-17 cm3/molecule-sec
      Half-Life =     0.028 Days (at 7E11 mol/cm3)
      Half-Life =     39.653 Min
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.053E+005
      Log Koc:  5.704 

 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 = 1.506 (BCF = 32.08)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.119E+004  hours   (2133 days)
    Half-Life from Model Lake : 5.585E+005  hours   (2.327E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.0054          0.373        1000       
   Water     11.2            4.32e+003    1000       
   Soil      88.6            8.64e+003    1000       
   Sediment  0.228           3.89e+004    0          
     Persistence Time: 3.31e+003 hr

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