ChemSpider 2D Image | 2-hydroxy-2-[(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)oxy]indane-1,3-dione | C27H30O5

2-hydroxy-2-[(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)oxy]indane-1,3-dione

  • Molecular FormulaC27H30O5
  • Average mass434.524 Da
  • Monoisotopic mass434.209320 Da
  • ChemSpider ID220454

More details:

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

2-Hydroxy-2-[(3-oxoestr-4-en-17-yl)oxy]-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-hydroxy-2-((3-oxoestr-4-en-17-yl)oxy)-1H-indene-1,3(2H)-dione

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

NCI60_041576 [DBID]
NSC72254 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 637.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.0±3.0 kJ/mol
Flash Point: 216.8±25.0 °C
Index of Refraction: 1.629
Molar Refractivity: 117.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 672.51
ACD/KOC (pH 5.5): 3678.13
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 655.48
ACD/KOC (pH 7.4): 3585.02
Polar Surface Area: 81 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 329.3±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-015  (Modified Grain method)
    Subcooled liquid VP: 1.16E-012 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):  39.14
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  269.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.764E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -11.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1541
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7386  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8375  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1688
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5630
 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):  1.55E-010 Pa (1.16E-012 mm Hg)
  Log Koa (Koawin est  ): 14.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+004 
       Octanol/air (Koa) model:  28.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.7291 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.109 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3115
      Log Koc:  3.494 

 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 = 0.433 (BCF = 2.709)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.612E+010  hours   (6.718E+008 days)
    Half-Life from Model Lake : 1.759E+011  hours   (7.328E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.0201          1.39         1000       
   Water     14.6            4.32e+003    1000       
   Soil      85.2            8.64e+003    1000       
   Sediment  0.149           3.89e+004    0          
     Persistence Time: 2.94e+003 hr

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