ChemSpider 2D Image | 1-[(1R,3aS,3bR,7aR,8aS,8bS,8cS,10aS)-5-Chloro-1,7-dihydroxy-8b,10a-dimethyl-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl]ethanone | C22H29ClO3

1-[(1R,3aS,3bR,7aR,8aS,8bS,8cS,10aS)-5-Chloro-1,7-dihydroxy-8b,10a-dimethyl-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl]ethanone

  • Molecular FormulaC22H29ClO3
  • Average mass376.917 Da
  • Monoisotopic mass376.180511 Da
  • ChemSpider ID8605074

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

1-[(1R,3aS,3bR,7aR,8aS,8bS,8cS,10aS)-5-Chlor-1,7-dihydroxy-8b,10a-dimethyl-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl]ethanon [German] [ACD/IUPAC Name]
1-[(1R,3aS,3bR,7aR,8aS,8bS,8cS,10aS)-5-Chloro-1,7-dihydroxy-8b,10a-dimethyl-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl]ethanone [ACD/IUPAC Name]
1-[(1R,3aS,3bR,7aR,8aS,8bS,8cS,10aS)-5-Chloro-1,7-dihydroxy-8b,10a-diméthyl-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tétradécahydrocyclopenta[a]cyclopropa[g]phénanthrén-1-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(1R,3aS,3bR,7aR,8aS,8bS,8cS,10aS)-5-chloro-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydro-1,7-dihydroxy-8b,10a-dimethylcyclopenta[a]cyclopropa[g]phenanthren-1-yl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 535.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.4±6.0 kJ/mol
Flash Point: 277.6±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 101.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 233.91
ACD/KOC (pH 5.5): 1727.29
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 233.90
ACD/KOC (pH 7.4): 1727.29
Polar Surface Area: 58 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 290.3±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-011  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  1.057
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1723 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.436E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -4.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0705
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6942  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8502  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2605
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1895
 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):  2.25E-007 Pa (1.69E-009 mm Hg)
  Log Koa (Koawin est  ): 8.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.3 
       Octanol/air (Koa) model:  0.000182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.0143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.2812 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.751 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.893817 E-17 cm3/molecule-sec
      Half-Life =     0.234 Days (at 7E11 mol/cm3)
      Half-Life =      5.620 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  621.6
      Log Koc:  2.793 

 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 = 2.549 (BCF = 354.4)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2072  hours   (86.35 days)
    Half-Life from Model Lake : 2.277E+004  hours   (948.8 days)

 Removal In Wastewater Treatment:
    Total removal:              41.00  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0191          2.16         1000       
   Water     5.9             4.32e+003    1000       
   Soil      89.6            8.64e+003    1000       
   Sediment  4.48            3.89e+004    0          
     Persistence Time: 4.87e+003 hr

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