ChemSpider 2D Image | Estriol tripropionate (JAN) | C27H36O6

Estriol tripropionate (JAN)

  • Molecular FormulaC27H36O6
  • Average mass456.571 Da
  • Monoisotopic mass456.251190 Da
  • ChemSpider ID92362

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(16α,17β)-Estra-1,3,5(10)-trien-3,16,17-triyl-tripropanoat [German] [ACD/IUPAC Name]
(16α,17β)-Estra-1,3,5(10)-triene-3,16,17-triyl tripropanoate [ACD/IUPAC Name]
218-798-6 [EINECS]
2236-31-9 [RN]
Estra-1,3,5(10)-triene-3,16,17-triol, tripropanoate, (16α,17β)- [ACD/Index Name]
Estra-1,3,5(10)-triene-3,16α,17β-triol tripropionate
estriol tripropionate
Estriol tripropionate (JAN) [JAN]
S2A0P1AFQ9
Tripropanoate de (16α,17β)-estra-1,3,5(10)-triène-3,16,17-triyle [French] [ACD/IUPAC Name]
More...

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

D01986 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 543.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 230.5±30.2 °C
Index of Refraction: 1.549
Molar Refractivity: 123.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10753.83
ACD/KOC (pH 5.5): 26753.62
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10753.83
ACD/KOC (pH 7.4): 26753.62
Polar Surface Area: 79 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 387.5±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-009  (Modified Grain method)
    Subcooled liquid VP: 7.05E-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):  0.01089
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.613E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -7.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9781
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2490  (months      )
   Biowin4 (Primary Survey Model) :   3.5854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6904
   Biowin6 (MITI Non-Linear Model):   0.3486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0346
 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):  9.4E-006 Pa (7.05E-008 mm Hg)
  Log Koa (Koawin est  ): 13.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.319 
       Octanol/air (Koa) model:  3.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7097 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.549E+006
      Log Koc:  6.406 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.811E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.271  days   
  Kb Half-Life at pH 7:     102.707  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.894 (BCF = 7827)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.177E+005  hours   (3.407E+004 days)
    Half-Life from Model Lake :  8.92E+006  hours   (3.717E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.0346          8.94         1000       
   Water     2.69            1.44e+003    1000       
   Soil      46.3            2.88e+003    1000       
   Sediment  51              1.3e+004     0          
     Persistence Time: 4.57e+003 hr

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