ChemSpider 2D Image | 1-Benzoyl-2-(2-chlorophenyl)-3-cyano-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxamide | C27H20ClN3O2

1-Benzoyl-2-(2-chlorophenyl)-3-cyano-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxamide

  • Molecular FormulaC27H20ClN3O2
  • Average mass453.920 Da
  • Monoisotopic mass453.124420 Da
  • ChemSpider ID2844996

More details:

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

1-Benzoyl-2-(2-chlorophényl)-3-cyano-1,2,3,3a-tétrahydropyrrolo[1,2-a]quinoléine-3-carboxamide [French] [ACD/IUPAC Name]
1-Benzoyl-2-(2-chlorophenyl)-3-cyano-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxamide [ACD/IUPAC Name]
1-Benzoyl-2-(2-chlorphenyl)-3-cyan-1,2,3,3a-tetrahydropyrrolo[1,2-a]chinolin-3-carboxamid [German] [ACD/IUPAC Name]
Pyrrolo[1,2-a]quinoline-3-carboxamide, 1-benzoyl-2-(2-chlorophenyl)-3-cyano-1,2,3,3a-tetrahydro- [ACD/Index Name]
2-(2-chlorophenyl)-3-cyano-1-(phenylcarbonyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 715.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 386.6±32.9 °C
Index of Refraction: 1.713
Molar Refractivity: 126.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1235.83
ACD/KOC (pH 5.5): 5686.22
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1235.83
ACD/KOC (pH 7.4): 5686.22
Polar Surface Area: 87 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 73.4±5.0 dyne/cm
Molar Volume: 321.8±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-015  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  0.01185
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.850E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -17.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6666
   Biowin2 (Non-Linear Model)     :   0.4650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3106  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6404  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1990
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1070
 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):  3.68E-010 Pa (2.76E-012 mm Hg)
  Log Koa (Koawin est  ): 22.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E+003 
       Octanol/air (Koa) model:  1.44E+010 
   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 = 274.1820 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.088 Min
   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    :  2.115E+005
      Log Koc:  5.325 

 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 = 2.796 (BCF = 625.8)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.008E+015  hours   (2.92E+014 days)
    Half-Life from Model Lake : 7.645E+016  hours   (3.185E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       1.39e-007       0.639        1000       
   Water     1.73            4.32e+003    1000       
   Soil      67.8            8.64e+003    1000       
   Sediment  30.5            3.89e+004    0          
     Persistence Time: 1.16e+004 hr

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