ChemSpider 2D Image | (4aR,6aS,7S,9aS)-1,4a,6a,11-Tetramethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]-2,3,4,4a,4b,5,6,6a,7,8,9,9a,9b,10-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide | C28H35F3N2O2

(4aR,6aS,7S,9aS)-1,4a,6a,11-Tetramethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]-2,3,4,4a,4b,5,6,6a,7,8,9,9a,9b,10-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide

  • Molecular FormulaC28H35F3N2O2
  • Average mass488.585 Da
  • Monoisotopic mass488.265076 Da
  • ChemSpider ID8656060

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(4aR,6aS,7S,9aS)-1,4a,6a,11-Tetramethyl-2-oxo-N-[4-(trifluormethyl)phenyl]-2,3,4,4a,4b,5,6,6a,7,8,9,9a,9b,10-tetradecahydro-1H-indeno[5,4-f]chinolin-7-carboxamid [German] [ACD/IUPAC Name]
(4aR,6aS,7S,9aS)-1,4a,6a,11-Tétraméthyl-2-oxo-N-[4-(trifluorométhyl)phényl]-2,3,4,4a,4b,5,6,6a,7,8,9,9a,9b,10-tétradécahydro-1H-indéno[5,4-f]quinoléine-7-carboxamide [French] [ACD/IUPAC Name]
(4aR,6aS,7S,9aS)-1,4a,6a,11-Tetramethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]-2,3,4,4a,4b,5,6,6a,7,8,9,9a,9b,10-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide [ACD/IUPAC Name]
1H-Indeno[5,4-f]quinoline-7-carboxamide, 2,3,4,4a,4b,5,6,6a,7,8,9,9a,9b,10-tetradecahydro-1,4a,6a,11-tetramethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]-, (4aR,6aS,7S,9aS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 620.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 328.9±31.5 °C
Index of Refraction: 1.566
Molar Refractivity: 128.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.35
ACD/LogD (pH 5.5): 6.25
ACD/BCF (pH 5.5): 33311.74
ACD/KOC (pH 5.5): 60097.88
ACD/LogD (pH 7.4): 6.25
ACD/BCF (pH 7.4): 33311.74
ACD/KOC (pH 7.4): 60097.88
Polar Surface Area: 49 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 392.1±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-013  (Modified Grain method)
    Subcooled liquid VP: 9.88E-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):  0.01764
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -7.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0470
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0738  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9724  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0784
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3504
 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):  1.32E-008 Pa (9.88E-011 mm Hg)
  Log Koa (Koawin est  ): 13.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  228 
       Octanol/air (Koa) model:  3.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.5521 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.372 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  4.719E+006
      Log Koc:  6.674 

 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 = 3.521 (BCF = 3319)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.725E+006  hours   (1.135E+005 days)
    Half-Life from Model Lake : 2.972E+007  hours   (1.238E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.00957         1.58         1000       
   Water     2.78            4.32e+003    1000       
   Soil      60.3            8.64e+003    1000       
   Sediment  36.9            3.89e+004    0          
     Persistence Time: 7.27e+003 hr

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