ChemSpider 2D Image | STX140 | C19H28N2O7S2

STX140

  • Molecular FormulaC19H28N2O7S2
  • Average mass460.565 Da
  • Monoisotopic mass460.133789 Da
  • ChemSpider ID7980062

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(17β)-2-Methoxyestra-1(10),2,4-trien-3,17-diyldisulfamat [German] [ACD/IUPAC Name]
(17β)-2-Methoxyestra-1(10),2,4-triene-3,17-diyl disulfamate [ACD/IUPAC Name]
(9β,13α,14β,17α)-2-METHOXYESTRA-1,3,5(10)-TRIENE-3,17-DIYL DISULFAMATE
401600-86-0 [RN]
Disulfamate de (17β)-2-méthoxyestra-1(10),2,4-triène-3,17-diyle [French] [ACD/IUPAC Name]
STX140
Sulfamic acid, (17β)-2-methoxyestra-1(10),2,4-triene-3,17-diyl ester [ACD/Index Name]
(1S,10R,11S,14S,15S)-4-methoxy-15-methyl-5-(sulfamoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-yl sulfamate
(1S,10R,11S,14S,15S)-4-methoxy-15-methyl-5-(sulfamoyloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-yl sulfamate
2-methoxy-estra-1,3,5(10)-triene-3,17β-diol, disulfamate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 644.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 343.8±34.3 °C
Index of Refraction: 1.629
Molar Refractivity: 110.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.89
ACD/KOC (pH 5.5): 786.03
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 73.88
ACD/KOC (pH 7.4): 745.54
Polar Surface Area: 165 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 68.9±5.0 dyne/cm
Molar Volume: 311.9±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-013  (Modified Grain method)
    Subcooled liquid VP: 1.02E-010 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):  18.27
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2310.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.951E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -10.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5856
   Biowin2 (Non-Linear Model)     :   0.1356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7614  (months      )
   Biowin4 (Primary Survey Model) :   2.9699  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3074
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3550
 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):  1.36E-008 Pa (1.02E-010 mm Hg)
  Log Koa (Koawin est  ): 12.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  221 
       Octanol/air (Koa) model:  0.885 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.9851 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.735 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    :  3.774E+005
      Log Koc:  5.577 

 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 = 0.963 (BCF = 9.188)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  9.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.281E+009  hours   (5.337E+007 days)
    Half-Life from Model Lake : 1.397E+010  hours   (5.822E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       0.0519          3.47         1000       
   Water     22.4            1.44e+003    1000       
   Soil      77.5            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 1.6e+003 hr

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