ChemSpider 2D Image | (16alpha,17beta)-16-Hydroxyestra-1,3,5(10)-triene-3,17-diyl dihexanoate | C30H44O5

(16α,17β)-16-Hydroxyestra-1,3,5(10)-triene-3,17-diyl dihexanoate

  • Molecular FormulaC30H44O5
  • Average mass484.667 Da
  • Monoisotopic mass484.318878 Da
  • ChemSpider ID113906
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(16α,17β)-16-Hydroxyestra-1,3,5(10)-trien-3,17-diyl-dihexanoat [German] [ACD/IUPAC Name]
(16α,17β)-16-Hydroxyestra-1,3,5(10)-triene-3,17-diyl dihexanoate [ACD/IUPAC Name]
Dihexanoate de (16α,17β)-16-hydroxyestra-1,3,5(10)-triène-3,17-diyle [French] [ACD/IUPAC Name]
Hexanoic acid, (16α,17β)-16-hydroxyestra-1,3,5(10)-triene-3,17-diyl ester [ACD/Index Name]
104202-96-2 [RN]
E3-Hex
estriol 3,17-dihexanoate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 582.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 181.4±23.6 °C
Index of Refraction: 1.549
Molar Refractivity: 136.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.51
ACD/LogD (pH 5.5): 7.52
ACD/BCF (pH 5.5): 304884.03
ACD/KOC (pH 5.5): 293168.81
ACD/LogD (pH 7.4): 7.52
ACD/BCF (pH 7.4): 304884.03
ACD/KOC (pH 7.4): 293168.81
Polar Surface Area: 73 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 430.3±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) =  7.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-013  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  0.001349
       log Kow used: 7.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00020286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.982E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.42  (KowWin est)
  Log Kaw used:  -8.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1662
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8033  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9835  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6709
   Biowin6 (MITI Non-Linear Model):   0.3208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4996
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.57E-009 Pa (1.93E-011 mm Hg)
  Log Koa (Koawin est  ): 15.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+003 
       Octanol/air (Koa) model:  1.63E+003 
   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 =  40.0449 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.851E+005
      Log Koc:  5.455 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.303E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.642  days   
  Kb Half-Life at pH 7:     186.422  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.740 (BCF = 550)
       log Kow used: 7.42 (estimated)

 Volatilization from Water:
    Henry LC:  9.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.334E+007  hours   (5.56E+005 days)
    Half-Life from Model Lake : 1.456E+008  hours   (6.065E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.172           6.41         1000       
   Water     3.75            360          1000       
   Soil      31.4            720          1000       
   Sediment  64.6            3.24e+003    0          
     Persistence Time: 1.3e+003 hr




                    

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