ChemSpider 2D Image | (16alpha,17beta)-16-Hydroxyestra-1,3,5(10)-triene-3,17-diyl dipropanoate | C24H32O5

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

  • Molecular FormulaC24H32O5
  • Average mass400.508 Da
  • Monoisotopic mass400.224976 Da
  • ChemSpider ID113905
  • 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-dipropanoat [German] [ACD/IUPAC Name]
(16α,17β)-16-Hydroxyestra-1,3,5(10)-triene-3,17-diyl dipropanoate [ACD/IUPAC Name]
Dipropanoate de (16α,17β)-16-hydroxyestra-1,3,5(10)-triène-3,17-diyle [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-triene-3,16,17-triol, 3,17-dipropanoate, (16α,17β)- [ACD/Index Name]
104202-88-2 [RN]
estriol 3,17-dipropionate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 517.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 171.2±23.6 °C
Index of Refraction: 1.568
Molar Refractivity: 109.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 983.82
ACD/KOC (pH 5.5): 4829.80
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 983.82
ACD/KOC (pH 7.4): 4829.80
Polar Surface Area: 73 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 333.6±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-011  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  1.5
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.519E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -9.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9894
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3926  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6248
   Biowin6 (MITI Non-Linear Model):   0.2896
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0201
 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):  3.43E-007 Pa (2.57E-009 mm Hg)
  Log Koa (Koawin est  ): 13.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75 
       Octanol/air (Koa) model:  10.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9618 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7242
      Log Koc:  3.860 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.005E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.452  days   
  Kb Half-Life at pH 7:     114.524  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.741 (BCF = 551.2)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.658E+007  hours   (2.774E+006 days)
    Half-Life from Model Lake : 7.263E+008  hours   (3.026E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.0399          8.03         1000       
   Water     10.8            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  7.57            8.1e+003     0          
     Persistence Time: 1.81e+003 hr


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