ChemSpider 2D Image | (17beta)-2-(Ethylsulfanyl)-17-hydroxyestra-1(10),2,4-trien-3-yl sulfamate | C20H29NO4S2

(17β)-2-(Ethylsulfanyl)-17-hydroxyestra-1(10),2,4-trien-3-yl sulfamate

  • Molecular FormulaC20H29NO4S2
  • Average mass411.579 Da
  • Monoisotopic mass411.153809 Da
  • ChemSpider ID9924956

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(17β)-2-(Ethylsulfanyl)-17-hydroxyestra-1(10),2,4-trien-3-yl sulfamate [ACD/IUPAC Name]
(17β)-2-(Ethylsulfanyl)-17-hydroxyestra-1(10),2,4-trien-3-ylsulfamat [German] [ACD/IUPAC Name]
Sulfamate de (17β)-2-(éthylsulfanyl)-17-hydroxyestra-1(10),2,4-trién-3-yle [French] [ACD/IUPAC Name]
Sulfamic acid, (17β)-2-(ethylthio)-17-hydroxyestra-1(10),2,4-trien-3-yl ester [ACD/Index Name]
(8R,9S,13S,14S,17S)-2-Ethylsulfanyl-17-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3-sulfonic acid amide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL434727/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 564.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 295.2±32.9 °C
Index of Refraction: 1.635
Molar Refractivity: 109.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 494.41
ACD/KOC (pH 5.5): 2950.77
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 466.47
ACD/KOC (pH 7.4): 2784.03
Polar Surface Area: 123 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 304.6±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.56E-014  (Modified Grain method)
    Subcooled liquid VP: 9.46E-012 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):  0.9317
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.232E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -10.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6357
   Biowin2 (Non-Linear Model)     :   0.0922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0878  (months      )
   Biowin4 (Primary Survey Model) :   3.0929  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1464
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3743
 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):  1.26E-009 Pa (9.46E-012 mm Hg)
  Log Koa (Koawin est  ): 14.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E+003 
       Octanol/air (Koa) model:  50.7 
   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 =  69.8776 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.837 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    :  9.351E+004
      Log Koc:  4.971 

 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 = 2.406 (BCF = 254.7)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.353E+008  hours   (3.897E+007 days)
    Half-Life from Model Lake :  1.02E+010  hours   (4.251E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.0727          3.67         1000       
   Water     12              1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  3.88            1.3e+004     0          
     Persistence Time: 1.9e+003 hr

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