ChemSpider 2D Image | turosteride | C27H45N3O3

turosteride

  • Molecular FormulaC27H45N3O3
  • Average mass459.664 Da
  • Monoisotopic mass459.346100 Da
  • ChemSpider ID59380
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-Isopropyl-N-(isopropylcarbamoyl)-1,4a,6a-trimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]chinolin-7-carboxamid [German] [ACD/IUPAC Name]
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-Isopropyl-N-(isopropylcarbamoyl)-1,4a,6a-triméthyl-2-oxohexadécahydro-1H-indéno[5,4-f]quinoléine-7-carboxamide [French] [ACD/IUPAC Name]
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-Isopropyl-N-(isopropylcarbamoyl)-1,4a,6a-trimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide [ACD/IUPAC Name]
137099-09-3 [RN]
1H-Indeno[5,4-f]quinoline-7-carboxamide, hexadecahydro-1,4a,6a-trimethyl-N-(1-methylethyl)-N-[[(1-methylethyl)amino]carbonyl]-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)- [ACD/Index Name]
6973
LU1LTK666W
turosterida [Spanish] [INN]
turosteride [INN]
turostéride [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FCE-26073 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.522
Molar Refractivity: 129.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 781.55
ACD/KOC (pH 5.5): 4096.17
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 781.52
ACD/KOC (pH 7.4): 4096.00
Polar Surface Area: 70 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 425.9±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-014  (Modified Grain method)
    Subcooled liquid VP: 2.81E-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):  0.2066
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.095012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.827E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -12.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3710
   Biowin2 (Non-Linear Model)     :   0.0137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7049  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0831  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2720
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0518
 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):  3.75E-009 Pa (2.81E-011 mm Hg)
  Log Koa (Koawin est  ): 17.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  801 
       Octanol/air (Koa) model:  5.41E+004 
   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 =  72.2083 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.778 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    :  1.201E+005
      Log Koc:  5.080 

 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 = 2.723 (BCF = 529)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.01E+011  hours   (1.671E+010 days)
    Half-Life from Model Lake : 4.375E+012  hours   (1.823E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.00029         3.55         1000       
   Water     3.65            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  4.91            3.89e+004    0          
     Persistence Time: 8.47e+003 hr




                    

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