ChemSpider 2D Image | 4-Azapregnane-3,20-dione, 4-methyl-, (5alpha)- | C21H33NO2

4-Azapregnane-3,20-dione, 4-methyl-, (5α)-

  • Molecular FormulaC21H33NO2
  • Average mass331.492 Da
  • Monoisotopic mass331.251129 Da
  • ChemSpider ID168793
  • 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)-7-Acetyl-1,4a,6a-trimethylhexadecahydro-2H-indeno[5,4-f]chinolin-2-on [German] [ACD/IUPAC Name]
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-7-Acétyl-1,4a,6a-triméthylhexadécahydro-2H-indéno[5,4-f]quinoléin-2-one [French] [ACD/IUPAC Name]
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-7-Acetyl-1,4a,6a-trimethylhexadecahydro-2H-indeno[5,4-f]quinolin-2-one [ACD/IUPAC Name]
2H-Indeno[5,4-f]quinolin-2-one, 7-acetylhexadecahydro-1,4a,6a-trimethyl-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)- [ACD/Index Name]
4-Azapregnane-3,20-dione, 4-methyl-, (5α)-
4-Aza-4-methyl-5α-pregnane-3,20-dione
4-Aza-4-methylpregnane-3,20-dione
73671-90-6 [RN]
L-637,146

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

L 637146 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 462.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 186.3±21.1 °C
Index of Refraction: 1.518
Molar Refractivity: 94.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 316.17
ACD/KOC (pH 5.5): 2143.12
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 316.17
ACD/KOC (pH 7.4): 2143.12
Polar Surface Area: 37 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 312.9±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-008  (Modified Grain method)
    Subcooled liquid VP: 1.44E-006 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):  37.89
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  243.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.006E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -8.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4388
   Biowin2 (Non-Linear Model)     :   0.0518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9657  (months      )
   Biowin4 (Primary Survey Model) :   3.2458  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3272
   Biowin6 (MITI Non-Linear Model):   0.0390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8733
 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):  0.000192 Pa (1.44E-006 mm Hg)
  Log Koa (Koawin est  ): 11.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0156 
       Octanol/air (Koa) model:  0.0328 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.361 
       Mackay model           :  0.556 
       Octanol/air (Koa) model:  0.724 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7332 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.458 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4169
      Log Koc:  3.620 

 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 = 1.396 (BCF = 24.89)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  9.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.109E+007  hours   (4.622E+005 days)
    Half-Life from Model Lake :  1.21E+008  hours   (5.042E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       0.000901        4.78         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  0.167           1.3e+004     0          
     Persistence Time: 2.52e+003 hr




                    

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