ChemSpider 2D Image | Estromustine | C23H29Cl2NO3

Estromustine

  • Molecular FormulaC23H29Cl2NO3
  • Average mass438.387 Da
  • Monoisotopic mass437.152435 Da
  • ChemSpider ID111241
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

17-Oxoestra-1,3,5(10)-trien-3-yl bis(2-chloroethyl)carbamate [ACD/IUPAC Name]
17-Oxoestra-1,3,5(10)-trien-3-yl-bis(2-chlorethyl)carbamat [German] [ACD/IUPAC Name]
3-(((bis(2-chloroethyl)amino)carbonyl)oxy)estra-1,3,5(10)-trien-17-one
Bis(2-chloroéthyl)carbamate de 17-oxoestra-1,3,5(10)-trién-3-yle [French] [ACD/IUPAC Name]
Carbamic acid, N,N-bis(2-chloroethyl)-, 17-oxoestra-1,3,5(10)-trien-3-yl ester [ACD/Index Name]
Estromustine [Wiki]
62899-40-5 [RN]
Estra-1,3,5(10)-trien-17-one, 3-[[[bis(2-chloroethyl)amino]carbonyl]oxy]-
Estrone 17β-3-N-bis(2-chloroethyl)carbamate
Leo 271 f

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

Density: 1.2±0.1 g/cm3
Boiling Point: 564.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 295.3±30.1 °C
Index of Refraction: 1.568
Molar Refractivity: 114.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2328.89
ACD/KOC (pH 5.5): 8949.56
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2328.89
ACD/KOC (pH 7.4): 8949.56
Polar Surface Area: 47 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 350.9±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-011  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  0.09641
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010282 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 :   1.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.852E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -9.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3278
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4530  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8949  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1672
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9056
 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):  1.56E-006 Pa (1.17E-008 mm Hg)
  Log Koa (Koawin est  ): 14.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92 
       Octanol/air (Koa) model:  55.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2054 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.360 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.59E+004
      Log Koc:  4.555 

 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 = 3.143 (BCF = 1390)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.168E+008  hours   (4.865E+006 days)
    Half-Life from Model Lake : 1.274E+009  hours   (5.307E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.00161         6.72         1000       
   Water     2.97            4.32e+003    1000       
   Soil      82.9            8.64e+003    1000       
   Sediment  14.1            3.89e+004    0          
     Persistence Time: 9.25e+003 hr




                    

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