ChemSpider 2D Image | (4aR,4bS,6aS,7S,9aS,9bS,11aR)-N,N-Diisopropyl-4a,6a-dimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide | C25H42N2O2

(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N,N-Diisopropyl-4a,6a-dimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide

  • Molecular FormulaC25H42N2O2
  • Average mass402.613 Da
  • Monoisotopic mass402.324615 Da
  • ChemSpider ID128846

  • 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,N-Diisopropyl-4a,6a-dimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]chinolin-7-carboxamid [German] [ACD/IUPAC Name]
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N,N-Diisopropyl-4a,6a-diméthyl-2-oxohexadécahydro-1H-indéno[5,4-f]quinoléine-7-carboxamide [French] [ACD/IUPAC Name]
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N,N-Diisopropyl-4a,6a-dimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide [ACD/IUPAC Name]
1H-Indeno[5,4-f]quinoline-7-carboxamide, hexadecahydro-4a,6a-dimethyl-N,N-bis(1-methylethyl)-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)- [ACD/Index Name]
17-N,N-Diisopropylcarbamoyl-4-azaandrostan-3-one
390 Msd
390-Msd
4-Azaandrostane-17-carboxamide, N,N-bis(1-methylethyl)-3-oxo-, (5α,17β)-
89631-79-8 [RN]

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

L-645390 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 554.5±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.1±29.8 °C
Index of Refraction: 1.512
Molar Refractivity: 116.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 431.85
ACD/KOC (pH 5.5): 2679.01
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 431.85
ACD/KOC (pH 7.4): 2679.02
Polar Surface Area: 49 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 388.5±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-011  (Modified Grain method)
    Subcooled liquid VP: 4.96E-009 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):  0.9703
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.484 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.878E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -8.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6083
   Biowin2 (Non-Linear Model)     :   0.3160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7768  (months      )
   Biowin4 (Primary Survey Model) :   3.3708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0240
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5401
 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):  6.61E-007 Pa (4.96E-009 mm Hg)
  Log Koa (Koawin est  ): 12.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54 
       Octanol/air (Koa) model:  0.308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1507 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.438E+005
      Log Koc:  5.158 

 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 = 2.440 (BCF = 275.6)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.021E+006  hours   (2.092E+005 days)
    Half-Life from Model Lake : 5.477E+007  hours   (2.282E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.0595          3.42         1000       
   Water     11.5            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  4.2             1.3e+004     0          
     Persistence Time: 1.99e+003 hr

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