(4aR,4bR,6aS,7S,9bS,11aR)-4a,6a-Dimethyl-N-(2-methyl-2-propanyl)-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide

Molecular FormulaC₂₃H₃₆N₂O₂
Average mass372.544 Da
Monoisotopic mass372.277679 Da
ChemSpider ID17460094

- 6 of 7 defined stereocentres

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Names and Synonyms

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

(4aR,4bR,6aS,7S,9bS,11aR)-4a,6a-Dimethyl-N-(2-methyl-2-propanyl)-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]chinolin-7-carboxamid [German] [ACD/IUPAC Name]

(4aR,4bR,6aS,7S,9bS,11aR)-4a,6a-Diméthyl-N-(2-méthyl-2-propanyl)-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tétradécahydro-1H-indéno[5,4-f]quinoléine-7-carboxamide [French] [ACD/IUPAC Name]

(4aR,4bR,6aS,7S,9bS,11aR)-4a,6a-Dimethyl-N-(2-methyl-2-propanyl)-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide [ACD/IUPAC Name]

1H-Indeno[5,4-f]quinoline-7-carboxamide, N-(1,1-dimethylethyl)-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bR,6aS,7S,9bS,11aR)- [ACD/Index Name]

(1S,3bS,5aR,9aR,9bR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

(4aR,4bR,6aS,7S,9bS,11aR)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide

(4aR,4bR,6aS,7S,9bS,11aR)-N-(tert-butyl)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide

(4aR,4bR,6aS,7S,9bS,11aR)-N-tert-butyl-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide

1212488-77-1 [RN]

4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.1±0.1 g/cm³
Boiling Point:	576.6±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization:	86.3±3.0 kJ/mol
Flash Point:	177.4±30.3 °C
Index of Refraction:	1.524
Molar Refractivity:	106.9±0.3 cm³
#H bond acceptors:	4
#H bond donors:	2
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	3.24
ACD/LogD (pH 5.5):	3.01
ACD/BCF (pH 5.5):	115.06
ACD/KOC (pH 5.5):	1039.47
ACD/LogD (pH 7.4):	3.01
ACD/BCF (pH 7.4):	115.06
ACD/KOC (pH 7.4):	1039.48
Polar Surface Area:	58 Å²
Polarizability:	42.4±0.5 10^-24cm³
Surface Tension:	37.8±3.0 dyne/cm
Molar Volume:	349.6±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) =  3.20
    Log Kow (Exper. database match) =  3.03
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-012  (Modified Grain method)
    MP  (exp database):  252-254 deg C
    Subcooled liquid VP: 1.42E-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):  11.68
       log Kow used: 3.03 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  300.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.010E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (exp database)
  Log Kaw used:  -8.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4387
   Biowin2 (Non-Linear Model)     :   0.1122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6311  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2549
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3701
 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):  1.89E-007 Pa (1.42E-009 mm Hg)
  Log Koa (Koawin est  ): 11.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.8 
       Octanol/air (Koa) model:  0.171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.932 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.5134 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.312 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  5.306E+004
      Log Koc:  4.725 

 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 = 1.633 (BCF = 42.96)
       log Kow used: 3.03 (expkow database)

 Volatilization from Water:
    Henry LC:  3.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.998E+007  hours   (1.249E+006 days)
    Half-Life from Model Lake :  3.27E+008  hours   (1.363E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.0313          4.49         1000       
   Water     8.39            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  0.255           3.89e+004    0          
     Persistence Time: 4.5e+003 hr

Click to predict properties on the Chemicalize site

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(4aR,4bR,6aS,7S,9bS,11aR)-4a,6a-Dimethyl-N-(2-methyl-2-propanyl)-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide

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