ChemSpider 2D Image | (17beta)-17-Hydroxyestra-1,3,5(10)-trien-3-yl salicylate | C25H28O4

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

  • Molecular FormulaC25H28O4
  • Average mass392.487 Da
  • Monoisotopic mass392.198761 Da
  • ChemSpider ID164094
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(17β)-17-Hydroxyestra-1,3,5(10)-trien-3-yl salicylate [ACD/IUPAC Name]
(17β)-17-Hydroxyestra-1,3,5(10)-trien-3-ylsalicylat [German] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-, (17β)-17-hydroxyestra-1,3,5(10)-trien-3-yl ester [ACD/Index Name]
Salicylate de (17β)-17-hydroxyestra-1,3,5(10)-trién-3-yle [French] [ACD/IUPAC Name]
113844-57-8 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 539.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 182.7±23.6 °C
Index of Refraction: 1.621
Molar Refractivity: 111.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11418.10
ACD/KOC (pH 5.5): 27897.96
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 8917.06
ACD/KOC (pH 7.4): 21787.13
Polar Surface Area: 67 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 316.1±3.0 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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-013  (Modified Grain method)
    Subcooled liquid VP: 5.47E-011 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):  0.1926
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.188E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -8.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9348
   Biowin2 (Non-Linear Model)     :   0.9513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3265  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3096
   Biowin6 (MITI Non-Linear Model):   0.0645
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5453
 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):  7.29E-009 Pa (5.47E-011 mm Hg)
  Log Koa (Koawin est  ): 14.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  411 
       Octanol/air (Koa) model:  97.9 
   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 =  59.4679 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.672E+005
      Log Koc:  5.223 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.876E-001  L/mol-sec
  Kb Half-Life at pH 8:      42.764  days   
  Kb Half-Life at pH 7:       1.171  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.113 (BCF = 1.297e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.064E+007  hours   (4.434E+005 days)
    Half-Life from Model Lake : 1.161E+008  hours   (4.837E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.0587          4.32         1000       
   Water     3.1             900          1000       
   Soil      35              1.8e+003     1000       
   Sediment  61.9            8.1e+003     0          
     Persistence Time: 2.82e+003 hr




                    

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