ChemSpider 2D Image | (4aS,4bS,6aS,7R,10aS,10bR,12aS)-8-Chloro-7-hydroxy-4a,6a-dimethyl-3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-tetradecahydro-2(1H)-chrysenone | C20H29ClO2

(4aS,4bS,6aS,7R,10aS,10bR,12aS)-8-Chloro-7-hydroxy-4a,6a-dimethyl-3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-tetradecahydro-2(1H)-chrysenone

  • Molecular FormulaC20H29ClO2
  • Average mass336.896 Da
  • Monoisotopic mass336.185608 Da
  • ChemSpider ID9863351

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(4aS,4bS,6aS,7R,10aS,10bR,12aS)-8-Chlor-7-hydroxy-4a,6a-dimethyl-3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-tetradecahydro-2(1H)-chrysenon [German] [ACD/IUPAC Name]
(4aS,4bS,6aS,7R,10aS,10bR,12aS)-8-Chloro-7-hydroxy-4a,6a-dimethyl-3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-tetradecahydro-2(1H)-chrysenone [ACD/IUPAC Name]
(4aS,4bS,6aS,7R,10aS,10bR,12aS)-8-Chloro-7-hydroxy-4a,6a-diméthyl-3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-tétradécahydro-2(1H)-chrysénone [French] [ACD/IUPAC Name]
2(1H)-Chrysenone, 8-chloro-3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-tetradecahydro-7-hydroxy-4a,6a-dimethyl-, (4aS,4bS,6aS,7R,10aS,10bR,12aS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 463.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.6±6.0 kJ/mol
Flash Point: 234.1±28.7 °C
Index of Refraction: 1.563
Molar Refractivity: 92.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1377.75
ACD/KOC (pH 5.5): 6146.35
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1377.75
ACD/KOC (pH 7.4): 6146.34
Polar Surface Area: 37 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 285.2±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-009  (Modified Grain method)
    Subcooled liquid VP: 5.96E-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):  12.77
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.741 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 :   5.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.741E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -6.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2735
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9947  (months      )
   Biowin4 (Primary Survey Model) :   3.0614  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3521
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1017
 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):  7.95E-006 Pa (5.96E-008 mm Hg)
  Log Koa (Koawin est  ): 10.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.378 
       Octanol/air (Koa) model:  0.00759 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.378 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.3568 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.058 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.057306 E-17 cm3/molecule-sec
      Half-Life =     1.084 Days (at 7E11 mol/cm3)
      Half-Life =     26.013 Hrs
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4273
      Log Koc:  3.631 

 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 = 2.252 (BCF = 178.8)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.009E+005  hours   (8370 days)
    Half-Life from Model Lake : 2.191E+006  hours   (9.131E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.0679          3.55         1000       
   Water     12.2            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  2.41            1.3e+004     0          
     Persistence Time: 1.9e+003 hr

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