ChemSpider 2D Image | 1-Benzoyl-3-cyano-7-fluoro-2-(4-pyridinyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxamide | C26H19FN4O2

1-Benzoyl-3-cyano-7-fluoro-2-(4-pyridinyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxamide

  • Molecular FormulaC26H19FN4O2
  • Average mass438.453 Da
  • Monoisotopic mass438.149200 Da
  • ChemSpider ID4466350

More details:

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

1-Benzoyl-3-cyan-7-fluor-2-(4-pyridinyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]chinolin-3-carboxamid [German] [ACD/IUPAC Name]
1-Benzoyl-3-cyano-7-fluoro-2-(4-pyridinyl)-1,2,3,3a-tétrahydropyrrolo[1,2-a]quinoléine-3-carboxamide [French] [ACD/IUPAC Name]
1-Benzoyl-3-cyano-7-fluoro-2-(4-pyridinyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxamide [ACD/IUPAC Name]
1-Benzoyl-3-cyano-7-fluoro-2-(pyridin-4-yl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxamide
Pyrrolo[1,2-a]quinoline-3-carboxamide, 1-benzoyl-3-cyano-7-fluoro-1,2,3,3a-tetrahydro-2-(4-pyridinyl)- [ACD/Index Name]
1-benzoyl-3-cyano-7-fluoro-2-pyridin-4-yl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxamide
3-cyano-7-fluoro-1-(phenylcarbonyl)-2-(4-pyridyl)-10,3a-dihydropyrrolidino[1,2-a]quinoline-3-carboxamide
3-cyano-7-fluoro-1-(phenylcarbonyl)-2-(pyridin-4-yl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxamide

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

A4099/0174753 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 739.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 401.1±32.9 °C
Index of Refraction: 1.700
Molar Refractivity: 119.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 35.17
ACD/KOC (pH 5.5): 348.14
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 82.02
ACD/KOC (pH 7.4): 811.86
Polar Surface Area: 100 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 75.1±5.0 dyne/cm
Molar Volume: 308.3±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-014  (Modified Grain method)
    Subcooled liquid VP: 7.28E-012 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):  7.34
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1386.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.432E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -19.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1082
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9303  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8228  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1835
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9682
 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):  9.71E-010 Pa (7.28E-012 mm Hg)
  Log Koa (Koawin est  ): 23.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E+003 
       Octanol/air (Koa) model:  1.64E+011 
   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 = 182.1320 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.705 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  2.072E+005
      Log Koc:  5.316 

 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 = 1.539 (BCF = 34.62)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.341E+018  hours   (1.392E+017 days)
    Half-Life from Model Lake : 3.644E+019  hours   (1.518E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       1.48e-010       0.829        1000       
   Water     4.05            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.74            3.89e+004    0          
     Persistence Time: 8.11e+003 hr

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