ChemSpider 2D Image | Estramustine | C23H31Cl2NO3

Estramustine

  • Molecular FormulaC23H31Cl2NO3
  • Average mass440.403 Da
  • Monoisotopic mass439.168091 Da
  • ChemSpider ID227635
  • defined stereocentres - 5 of 5 defined stereocentres


More details:



Featured data source



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

(17b)-Estra-1,3,5(10)-triene-3,17-diol 3-[Bis(2-chloroethyl)carbamate]
(17β)-17-Hydroxyestra-1,3,5(10)-trien-3-yl bis(2-chloroethyl)carbamate [ACD/IUPAC Name]
(17β)-17-Hydroxyestra-1,3,5(10)-trien-3-yl-bis(2-chlorethyl)carbamat [German] [ACD/IUPAC Name]
17b-Estradiol 3-(bis(2-chloroethyl)carbamate)
221-076-3 [EINECS]
225-512-3 [EINECS]
257-735-7 [EINECS]
2877
2998-57-4 [RN]
Bis(2-chloroéthyl)carbamate de (17β)-17-hydroxyestra-1,3,5(10)-trién-3-yle [French] [ACD/IUPAC Name]
More...

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

35LT29625A [DBID]
LEO 275 [DBID]
Leo 299 [DBID]
LS 299 [DBID]
C11228 [DBID]
NCI60_041982 [DBID]
NSC 89201 [DBID]
NSC89201 [DBID]
UNII:35LT29625A [DBID]
UNII-35LT29625A [DBID]
  • Miscellaneous
    • Safety:

      L01XX11 Wikidata Q412939
    • Chemical Class:

      A carbamate ester obtained by the formal condensation of the hydroxy group of 17<stereo>beta</stereo>-estradiol with the carboxy group of bis(2-chloroethyl)carbamic acid. ChEBI CHEBI:4868

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

Density: 1.3±0.1 g/cm3
Boiling Point: 565.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 296.0±30.1 °C
Index of Refraction: 1.576
Molar Refractivity: 116.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2955.44
ACD/KOC (pH 5.5): 10613.68
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2955.44
ACD/KOC (pH 7.4): 10613.68
Polar Surface Area: 50 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 351.4±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.6E-012  (Modified Grain method)
    MP  (exp database):  104.5 deg C
    Subcooled liquid VP: 5.15E-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):  0.03425
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02579 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.455E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -10.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4788
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6310  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0437  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1174
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3415
 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):  6.87E-009 Pa (5.15E-011 mm Hg)
  Log Koa (Koawin est  ): 15.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  437 
       Octanol/air (Koa) model:  1.9E+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 =  34.8638 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.682 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    :  1.921E+004
      Log Koc:  4.284 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.820E-011  L/mol-sec
  Kb Half-Life at pH 8: 3.220E+008  years  
  Kb Half-Life at pH 7: 3.220E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.537 (BCF = 3442)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.229E+009  hours   (5.12E+007 days)
    Half-Life from Model Lake :  1.34E+010  hours   (5.585E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.00141         7.36         1000       
   Water     2               4.32e+003    1000       
   Soil      70.5            8.64e+003    1000       
   Sediment  27.5            3.89e+004    0          
     Persistence Time: 1.09e+004 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form