ChemSpider 2D Image | 3-Hydroxyestra-1,3,5(10)-trien-17-yl cyclohexanecarboxylate | C25H34O3

3-Hydroxyestra-1,3,5(10)-trien-17-yl cyclohexanecarboxylate

  • Molecular FormulaC25H34O3
  • Average mass382.536 Da
  • Monoisotopic mass382.250793 Da
  • ChemSpider ID77397

More details:






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

3-Hydroxyestra-1,3,5(10)-trien-17-yl cyclohexanecarboxylate [ACD/IUPAC Name]
3-Hydroxyestra-1,3,5(10)-trien-17-yl-cyclohexancarboxylat [German] [ACD/IUPAC Name]
Cyclohexanecarboxylate de 3-hydroxyestra-1,3,5(10)-trién-17-yle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 3-hydroxyestra-1,3,5(10)-trien-17-yl ester [ACD/Index Name]
153764-21-7 [RN]
Estra-1,3,5(10)-triene-3,17β-diol 17-cyclohexanecarboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 522.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 205.4±22.9 °C
Index of Refraction: 1.584
Molar Refractivity: 109.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.09
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 25258.26
ACD/KOC (pH 5.5): 49297.33
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 25222.92
ACD/KOC (pH 7.4): 49228.37
Polar Surface Area: 47 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 328.1±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) =  7.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-010  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  0.01022
       log Kow used: 7.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018096 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-009  atm-m3/mole
   Group Method:   4.55E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.941E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.22  (KowWin est)
  Log Kaw used:  -6.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7808
   Biowin2 (Non-Linear Model)     :   0.8803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1886  (months      )
   Biowin4 (Primary Survey Model) :   3.2740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2563
   Biowin6 (MITI Non-Linear Model):   0.0563
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8569
 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):  3.47E-006 Pa (2.6E-008 mm Hg)
  Log Koa (Koawin est  ): 13.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  23.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.9953 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.344E+006
      Log Koc:  6.524 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.043E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.429  years  
  Kb Half-Life at pH 7:      24.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.511 (BCF = 3.247e+004)
       log Kow used: 7.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.517E+007  hours   (1.049E+006 days)
    Half-Life from Model Lake : 2.746E+008  hours   (1.144E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.00368         2.02         1000       
   Water     1.28            1.44e+003    1000       
   Soil      40.4            2.88e+003    1000       
   Sediment  58.3            1.3e+004     0          
     Persistence Time: 5.81e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement