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Search term: LMHMNMUXJPUADA (Found by InChIKey (skeleton match))

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

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

  • Molecular FormulaC28H35F3N2O2
  • Average mass488.585 Da
  • Monoisotopic mass488.265076 Da
  • ChemSpider ID8292695
  • 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)-1,4a,6a-Trimethyl-2-oxo-N-[2-(trifluormethyl)benzyl]-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,4bS,6aS,7S,9aS,9bS,11aR)-1,4a,6a-Triméthyl-2-oxo-N-[2-(trifluorométhyl)benzyl]-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,4bS,6aS,7S,9aS,9bS,11aR)-1,4a,6a-Trimethyl-2-oxo-N-[2-(trifluoromethyl)benzyl]-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, 2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1,4a,6a-trimethyl-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 631.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 335.9±31.5 °C
Index of Refraction: 1.535
Molar Refractivity: 127.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1328.40
ACD/KOC (pH 5.5): 5987.93
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1328.40
ACD/KOC (pH 7.4): 5987.93
Polar Surface Area: 49 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 409.3±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-013  (Modified Grain method)
    Subcooled liquid VP: 1.07E-010 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):  0.07941
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.591E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -8.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.714
      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)    :  -0.1294
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2658
 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):  1.43E-008 Pa (1.07E-010 mm Hg)
  Log Koa (Koawin est  ): 13.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  210 
       Octanol/air (Koa) model:  12.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.3725 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.600 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.844E+006
      Log Koc:  6.685 

 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 = 2.932 (BCF = 854.8)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.218E+007  hours   (2.174E+006 days)
    Half-Life from Model Lake : 5.693E+008  hours   (2.372E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.0309          5.03         1000       
   Water     4.67            4.32e+003    1000       
   Soil      83.3            8.64e+003    1000       
   Sediment  12              3.89e+004    0          
     Persistence Time: 5.84e+003 hr




                    

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