ChemSpider 2D Image | Izonsteride | C24H26N2OS2

Izonsteride

  • Molecular FormulaC24H26N2OS2
  • Average mass422.606 Da
  • Monoisotopic mass422.148651 Da
  • ChemSpider ID151061
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(4aR,10bR)-8-((4-Ethyl-1,3-benzothiazol-2-yl)thio)-4,10b-dimethyl-1,4,4a,5,6,10b-hexahydrobenzo[f]quinolin-3(2H)-one
(4aR,10bR)-8-[(4-Ethyl-1,3-benzothiazol-2-yl)sulfanyl]-4,10b-dimethyl-1,4,4a,5,6,10b-hexahydrobenzo[f]chinolin-3(2H)-on [German] [ACD/IUPAC Name]
(4aR,10bR)-8-[(4-Éthyl-1,3-benzothiazol-2-yl)sulfanyl]-4,10b-diméthyl-1,4,4a,5,6,10b-hexahydrobenzo[f]quinoléin-3(2H)-one [French] [ACD/IUPAC Name]
(4aR,10bR)-8-[(4-Ethyl-1,3-benzothiazol-2-yl)sulfanyl]-4,10b-dimethyl-1,4,4a,5,6,10b-hexahydrobenzo[f]quinolin-3(2H)-one [ACD/IUPAC Name]
176975-26-1 [RN]
Benzo[f]quinolin-3(2H)-one, 8-[(4-ethyl-2-benzothiazolyl)thio]-1,4,4a,5,6,10b-hexahydro-4,10b-dimethyl-, (4aR,10bR)- [ACD/Index Name]
izonsterida [Spanish] [INN]
Izonsteride [INN] [USAN]
izonstéride [French] [INN]
izonsteridum [Latin] [INN]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 608.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 321.9±34.3 °C
Index of Refraction: 1.687
Molar Refractivity: 123.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 24888.71
ACD/KOC (pH 5.5): 48780.02
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 24889.06
ACD/KOC (pH 7.4): 48780.71
Polar Surface Area: 87 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 63.4±5.0 dyne/cm
Molar Volume: 325.1±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-013  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  0.006291
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0069022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.339E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -13.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6819
   Biowin2 (Non-Linear Model)     :   0.2952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8492  (months      )
   Biowin4 (Primary Survey Model) :   3.1529  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3401
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4415
 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):  2.4E-008 Pa (1.8E-010 mm Hg)
  Log Koa (Koawin est  ): 19.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  125 
       Octanol/air (Koa) model:  1.08E+007 
   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 =  98.4721 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.303 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    :  1.007E+007
      Log Koc:  7.003 

 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 = 4.301 (BCF = 2e+004)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.998E+011  hours   (2.916E+010 days)
    Half-Life from Model Lake : 7.634E+012  hours   (3.181E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       3.38e-005       2.61         1000       
   Water     1.6             1.44e+003    1000       
   Soil      45.1            2.88e+003    1000       
   Sediment  53.3            1.3e+004     0          
     Persistence Time: 5.83e+003 hr




                    

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