ChemSpider 2D Image | (5R,11R)-5,11-Diethyl-5,6,11,12-tetrahydro-2,8-chrysenediol | C22H24O2

(5R,11R)-5,11-Diethyl-5,6,11,12-tetrahydro-2,8-chrysenediol

  • Molecular FormulaC22H24O2
  • Average mass320.425 Da
  • Monoisotopic mass320.177643 Da
  • ChemSpider ID394097
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(5R,11R)-5,11-Diethyl-5,6,11,12-tetrahydro-2,8-chrysendiol [German] [ACD/IUPAC Name]
(5R,11R)-5,11-Diethyl-5,6,11,12-tetrahydro-2,8-chrysenediol [ACD/IUPAC Name]
(5R,11R)-5,11-Diéthyl-5,6,11,12-tétrahydro-2,8-chrysènediol [French] [ACD/IUPAC Name]
(5R,11R)-5,11-Diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol
2,8-Chrysenediol, 5,11-diethyl-5,6,11,12-tetrahydro-, (5R,11R)- [ACD/Index Name]
(5R, 11R)-5,11-Diethyl-5,6,11,12-tetrahydro-2,8-chrysenediol
(R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8-DIOL
(R,R)-5,11-Diethyl-5,6,11,12-tetrahydro-2,8-chrysenediol
(R,R)-cis-Diethyl tetrahydro-2,8-chrysenediol
(R,R)-cis-Diethyltetrahydro-2,8-chrysenediol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D8690_SIGMA [DBID]
EU-0100463 [DBID]
Lopac-D-8690 [DBID]
NCGC00015377-01 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Estrogen and Related Receptors Tocris Bioscience 1990
      Non-steroidal, selective estrogen receptor ligand; agonist at ER? receptor (Ki = 9.0 nM) and antagonist at ER? receptor (Ki = 3.6 nM). Tocris Bioscience 1990
      Nuclear Receptors Tocris Bioscience 1990
      Potent subtype-selective ligand; ER? agonist/ER? antagonist Tocris Bioscience 1990

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

Density: 1.2±0.1 g/cm3
Boiling Point: 519.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 239.5±24.7 °C
Index of Refraction: 1.651
Molar Refractivity: 96.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.96
ACD/LogD (pH 5.5): 6.63
ACD/BCF (pH 5.5): 63841.81
ACD/KOC (pH 5.5): 95735.58
ACD/LogD (pH 7.4): 6.63
ACD/BCF (pH 7.4): 63757.33
ACD/KOC (pH 7.4): 95608.90
Polar Surface Area: 40 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 263.3±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) =  6.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-011  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.05587
       log Kow used: 6.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027114 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.381E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.79  (KowWin est)
  Log Kaw used:  -8.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9242
   Biowin2 (Non-Linear Model)     :   0.7431
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6326  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1160
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2726
 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):  1.69E-007 Pa (1.27E-009 mm Hg)
  Log Koa (Koawin est  ): 14.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.7 
       Octanol/air (Koa) model:  171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 441.1560 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.457 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  2670.165039 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.618 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.16E+005
      Log Koc:  5.064 

 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 = 4.531 (BCF = 3.397e+004)
       log Kow used: 6.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.852E+006  hours   (2.022E+005 days)
    Half-Life from Model Lake : 5.293E+007  hours   (2.206E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.95  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       0.000165        0.0101       1000       
   Water     2.31            900          1000       
   Soil      29.3            1.8e+003     1000       
   Sediment  68.3            8.1e+003     0          
     Persistence Time: 2.95e+003 hr




                    

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