ChemSpider 2D Image | 3-Cyano-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxamide | C29H24FN3O4

3-Cyano-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxamide

  • Molecular FormulaC29H24FN3O4
  • Average mass497.517 Da
  • Monoisotopic mass497.175079 Da
  • ChemSpider ID4464391

More details:

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

3-Cyan-2-(3,4-dimethoxyphenyl)-1-(4-fluorbenzoyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]chinolin-3-carboxamid [German] [ACD/IUPAC Name]
3-Cyano-2-(3,4-diméthoxyphényl)-1-(4-fluorobenzoyl)-1,2,3,3a-tétrahydropyrrolo[1,2-a]quinoléine-3-carboxamide [French] [ACD/IUPAC Name]
3-Cyano-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxamide [ACD/IUPAC Name]
Pyrrolo[1,2-a]quinoline-3-carboxamide, 3-cyano-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-1,2,3,3a-tetrahydro- [ACD/Index Name]
2-(3,4-dimethoxyphenyl)-3-cyano-1-[(4-fluorophenyl)carbonyl]-10,3a-dihydropyrrolidino[1,2-a]quinoline-3-carboxamide
3-cyano-2-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)carbonyl]-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoline-3-carboxamide

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

A4034/0171983 [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: 750.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.4±3.0 kJ/mol
Flash Point: 407.8±32.9 °C
Index of Refraction: 1.671
Molar Refractivity: 134.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 318.80
ACD/KOC (pH 5.5): 2155.89
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 318.80
ACD/KOC (pH 7.4): 2155.89
Polar Surface Area: 106 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 67.8±5.0 dyne/cm
Molar Volume: 358.7±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-016  (Modified Grain method)
    Subcooled liquid VP: 5.65E-013 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):  0.03011
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.81E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.150E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -19.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1540
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8757  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9057  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0574
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5351
 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):  7.53E-011 Pa (5.65E-013 mm Hg)
  Log Koa (Koawin est  ): 24.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E+004 
       Octanol/air (Koa) model:  4.14E+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 = 318.7703 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.159 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    :  1.072E+005
      Log Koc:  5.030 

 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 = 2.181 (BCF = 151.7)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  9.81E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.331E+018  hours   (5.547E+016 days)
    Half-Life from Model Lake : 1.452E+019  hours   (6.051E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       5.14e-009       0.575        1000       
   Water     3.17            4.32e+003    1000       
   Soil      86.3            8.64e+003    1000       
   Sediment  10.5            3.89e+004    0          
     Persistence Time: 9.09e+003 hr

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