ChemSpider 2D Image | (17beta)-11-(1-Aziridinylmethyl)estra-1,3,5(10)-triene-3,17-diol | C21H29NO2

(17β)-11-(1-Aziridinylmethyl)estra-1,3,5(10)-triene-3,17-diol

  • Molecular FormulaC21H29NO2
  • Average mass327.461 Da
  • Monoisotopic mass327.219818 Da
  • ChemSpider ID60443

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(17β)-11-(1-Aziridinylmethyl)estra-1,3,5(10)-trien-3,17-diol [German] [ACD/IUPAC Name]
(17β)-11-(1-Aziridinylmethyl)estra-1,3,5(10)-triene-3,17-diol [ACD/IUPAC Name]
(17β)-11-(1-Aziridinylméthyl)estra-1,3,5(10)-triène-3,17-diol [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-triene-3,17-diol, 11-(1-aziridinylmethyl)-, (17β)- [ACD/Index Name]
11-(1-Aziridinylmethyl)estra-1,3,5(10)-triene-3,17-diol (17β)-
11SS-(1-AZIRIDINYLMETHYL)ESTRADIOL
11β-(1-Aziridinylmethyl)estradiol
76583-06-7 [RN]

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

Org 5895 [DBID]
Org-5895 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 497.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 256.6±27.4 °C
Index of Refraction: 1.620
Molar Refractivity: 95.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.10
ACD/KOC (pH 5.5): 10.81
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 41.68
ACD/KOC (pH 7.4): 411.60
Polar Surface Area: 43 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 270.6±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-010  (Modified Grain method)
    Subcooled liquid VP: 8.12E-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):  367.5
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-014  atm-m3/mole
   Group Method:   7.22E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.911E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -12.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5863
   Biowin2 (Non-Linear Model)     :   0.0826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0752  (months      )
   Biowin4 (Primary Survey Model) :   2.9659  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1232
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4648
 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):  1.08E-006 Pa (8.12E-009 mm Hg)
  Log Koa (Koawin est  ): 15.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77 
       Octanol/air (Koa) model:  1.6E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.0376 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.549E+004
      Log Koc:  4.878 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.960 (BCF = 91.15)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.467E+013  hours   (6.114E+011 days)
    Half-Life from Model Lake : 1.601E+014  hours   (6.67E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       4.83e-008       1.81         1000       
   Water     9.29            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.705           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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