ChemSpider 2D Image | (17beta)-17-Hydroxy-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate | C19H27NO5S

(17β)-17-Hydroxy-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate

  • Molecular FormulaC19H27NO5S
  • Average mass381.486 Da
  • Monoisotopic mass381.160980 Da
  • ChemSpider ID8018623

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(17β)-17-Hydroxy-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate [ACD/IUPAC Name]
(17β)-17-Hydroxy-2-methoxyestra-1(10),2,4-trien-3-ylsulfamat [German] [ACD/IUPAC Name]
(9β,14β,17β)-17-Hydroxy-2-Methoxyestra-1,3,5(10)-Trien-3-Yl Sulfamate
Sulfamate de (17β)-17-hydroxy-2-méthoxyestra-1(10),2,4-trién-3-yle [French] [ACD/IUPAC Name]
Sulfamic acid, (17β)-17-hydroxy-2-methoxyestra-1(10),2,4-trien-3-yl ester [ACD/Index Name]
2-methoxyestradiol-3-O-sulfamate
CHEMBL190628
Sulfamic acid (11R,12S,15S,16S)-17-(S)-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl ester
WZA

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

Density: 1.3±0.1 g/cm3
Boiling Point: 561.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 293.1±32.9 °C
Index of Refraction: 1.591
Molar Refractivity: 98.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 69.49
ACD/KOC (pH 5.5): 724.46
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 66.93
ACD/KOC (pH 7.4): 697.76
Polar Surface Area: 107 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 290.4±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.7E-013  (Modified Grain method)
    Subcooled liquid VP: 9.69E-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):  10.44
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.183E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -10.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7820
   Biowin2 (Non-Linear Model)     :   0.5960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0962  (months      )
   Biowin4 (Primary Survey Model) :   3.2134  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0890
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2222
 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):  1.29E-008 Pa (9.69E-011 mm Hg)
  Log Koa (Koawin est  ): 13.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  232 
       Octanol/air (Koa) model:  3.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.3847 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.617 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    :  1.153E+004
      Log Koc:  4.062 

 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 = 1.628 (BCF = 42.42)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.895E+008  hours   (2.456E+007 days)
    Half-Life from Model Lake :  6.43E+009  hours   (2.679E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.0491          3.23         1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.352           1.3e+004     0          
     Persistence Time: 1.94e+003 hr

Click to predict properties on the Chemicalize site


Advertisement