ChemSpider 2D Image | O-[(8xi,9xi,14xi)-17-Oxoestra-1,3,5(10)-trien-3-yl] hydrogen methylphosphonothioate | C19H25O3PS

O-[(8ξ,9ξ,14ξ)-17-Oxoestra-1,3,5(10)-trien-3-yl] hydrogen methylphosphonothioate

  • Molecular FormulaC19H25O3PS
  • Average mass364.439 Da
  • Monoisotopic mass364.126190 Da
  • ChemSpider ID8514268

  • defined stereocentres - 1 of 5 defined stereocentres

More details:

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

Hydrogénométhylphosphonothioate de O-[(8ξ,9ξ,14ξ)-17-oxoestra-1,3,5(10)-trién-3-yle] [French] [ACD/IUPAC Name]
O-[(8ξ,9ξ,14ξ)-17-Oxoestra-1,3,5(10)-trien-3-yl] hydrogen methylphosphonothioate [ACD/IUPAC Name]
O-[(8ξ,9ξ,14ξ)-17-Oxoestra-1,3,5(10)-trien-3-yl]-hydrogenmethylphosphonothioat [German] [ACD/IUPAC Name]
Phosphonothioic acid, P-methyl-, O-[(8ξ,9ξ,14ξ)-17-oxoestra-1,3,5(10)-trien-3-yl] ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 517.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 266.9±32.9 °C
Index of Refraction: 1.602
Molar Refractivity: 98.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 88 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 287.2±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-010  (Modified Grain method)
    Subcooled liquid VP: 7.85E-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):  0.3953
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13287 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.244E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -7.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5063
   Biowin2 (Non-Linear Model)     :   0.0396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0095  (months      )
   Biowin4 (Primary Survey Model) :   3.0092  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1032
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0598
 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):  1.05E-007 Pa (7.85E-010 mm Hg)
  Log Koa (Koawin est  ): 12.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.7 
       Octanol/air (Koa) model:  0.857 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.3584 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.285E+004
      Log Koc:  4.109 

 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 = 3.004 (BCF = 1008)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.473E+006  hours   (1.03E+005 days)
    Half-Life from Model Lake : 2.698E+007  hours   (1.124E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.0535          2.84         1000       
   Water     9.62            1.44e+003    1000       
   Soil      71              2.88e+003    1000       
   Sediment  19.3            1.3e+004     0          
     Persistence Time: 2.16e+003 hr

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