ChemSpider 2D Image | MK-0773 | C27H34FN5O2

MK-0773

  • Molecular FormulaC27H34FN5O2
  • Average mass479.590 Da
  • Monoisotopic mass479.269653 Da
  • ChemSpider ID10125035
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(4aS,4bS,6aS,7S,9aS,9bS,11aR)-3-Fluor-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,4a,6a-trimethyl-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]
(4aS,4bS,6aS,7S,9aS,9bS,11aR)-3-Fluoro-N-(1H-imidazo[4,5-b]pyridin-2-ylméthyl)-1,4a,6a-triméthyl-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]
(4aS,4bS,6aS,7S,9aS,9bS,11aR)-3-Fluoro-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,4a,6a-trimethyl-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, 3-fluoro-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,4a,6a-trimethyl-2-oxo-, (4aS,4bS,6aS,7S,9aS,9bS,11aR)- [ACD/Index Name]
5730VNW22X
606101-58-0 [RN]
MK-0773
(1S,3aS,3bS,5aR,9aS,9bS,11aS)-8-fluoro-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
(1S,3aS,3bS,5aR,9aS,9bS,11aS)-8-fluoro-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-keto-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
(4aS,4bS,6aS,7S,9aS,9bS,11aR)-N-((3H-imidazo[4,5-b]pyridin-2-yl)methyl)-3-fluoro-1,4a,6a-trimethyl-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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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 754.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.9±3.0 kJ/mol
Flash Point: 409.9±32.9 °C
Index of Refraction: 1.632
Molar Refractivity: 130.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 28.05
ACD/KOC (pH 5.5): 284.04
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 75.05
ACD/KOC (pH 7.4): 760.03
Polar Surface Area: 91 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 365.5±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  743.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-018  (Modified Grain method)
    Subcooled liquid VP: 1.16E-014 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):  18.09
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2481.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.594E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -16.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5717
   Biowin2 (Non-Linear Model)     :   0.1341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6067  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1518
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0968
 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):  1.55E-012 Pa (1.16E-014 mm Hg)
  Log Koa (Koawin est  ): 18.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+006 
       Octanol/air (Koa) model:  1.29E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.4603 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.836 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.070000 E-17 cm3/molecule-sec
      Half-Life =    16.371 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    :  3.578E+006
      Log Koc:  6.554 

 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 = 0.858 (BCF = 7.211)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.633E+015  hours   (1.097E+014 days)
    Half-Life from Model Lake : 2.872E+016  hours   (1.197E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.000444        1.67         1000       
   Water     22.9            4.32e+003    1000       
   Soil      77              8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 3.04e+003 hr




                    

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