ChemSpider 2D Image | (4aR,4bS,6aS,7S,10aS,10bR)-1-Chloro-7-hydroxy-6a-methyl-4b,5,6,6a,7,8,10a,10b,11,12-decahydro-2(4aH)-chrysenone | C19H23ClO2

(4aR,4bS,6aS,7S,10aS,10bR)-1-Chloro-7-hydroxy-6a-methyl-4b,5,6,6a,7,8,10a,10b,11,12-decahydro-2(4aH)-chrysenone

  • Molecular FormulaC19H23ClO2
  • Average mass318.838 Da
  • Monoisotopic mass318.138672 Da
  • ChemSpider ID9453599

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4aR,4bS,6aS,7S,10aS,10bR)-1-Chlor-7-hydroxy-6a-methyl-4b,5,6,6a,7,8,10a,10b,11,12-decahydro-2(4aH)-chrysenon [German] [ACD/IUPAC Name]
(4aR,4bS,6aS,7S,10aS,10bR)-1-Chloro-7-hydroxy-6a-methyl-4b,5,6,6a,7,8,10a,10b,11,12-decahydro-2(4aH)-chrysenone [ACD/IUPAC Name]
(4aR,4bS,6aS,7S,10aS,10bR)-1-Chloro-7-hydroxy-6a-méthyl-4b,5,6,6a,7,8,10a,10b,11,12-décahydro-2(4aH)-chrysénone [French] [ACD/IUPAC Name]
2(4aH)-Chrysenone, 1-chloro-4b,5,6,6a,7,8,10a,10b,11,12-decahydro-7-hydroxy-6a-methyl-, (4aR,4bS,6aS,7S,10aS,10bR)- [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: 482.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 86.1±6.0 kJ/mol
Flash Point: 245.5±28.7 °C
Index of Refraction: 1.602
Molar Refractivity: 87.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 802.89
ACD/KOC (pH 5.5): 4175.94
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 802.89
ACD/KOC (pH 7.4): 4175.94
Polar Surface Area: 37 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 255.0±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-009  (Modified Grain method)
    Subcooled liquid VP: 5.98E-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):  40.85
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.516E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -7.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4660
   Biowin2 (Non-Linear Model)     :   0.0118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2468  (months      )
   Biowin4 (Primary Survey Model) :   3.2409  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2972
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5484
 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):  7.97E-006 Pa (5.98E-008 mm Hg)
  Log Koa (Koawin est  ): 10.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.376 
       Octanol/air (Koa) model:  0.0134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.517 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.4230 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.217 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    22.194807 E-17 cm3/molecule-sec
      Half-Life =     0.052 Days (at 7E11 mol/cm3)
      Half-Life =      1.239 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    :  2821
      Log Koc:  3.450 

 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 = 1.894 (BCF = 78.38)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.957E+005  hours   (4.149E+004 days)
    Half-Life from Model Lake : 1.086E+007  hours   (4.526E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.0186          0.821        1000       
   Water     13.5            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  0.839           1.3e+004     0          
     Persistence Time: 1.77e+003 hr

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