ChemSpider 2D Image | (1E)-8-Ethyl-1-[(4-fluorophenyl)imino]-4,4,6-trimethyl-4H-pyrrolo[3,2,1-ij]quinolin-2(1H)-one | C22H21FN2O

(1E)-8-Ethyl-1-[(4-fluorophenyl)imino]-4,4,6-trimethyl-4H-pyrrolo[3,2,1-ij]quinolin-2(1H)-one

  • Molecular FormulaC22H21FN2O
  • Average mass348.413 Da
  • Monoisotopic mass348.163788 Da
  • ChemSpider ID11709293

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-8-Éthyl-1-[(4-fluorophényl)imino]-4,4,6-triméthyl-4H-pyrrolo[3,2,1-ij]quinoléin-2(1H)-one [French] [ACD/IUPAC Name]
(1E)-8-Ethyl-1-[(4-fluorophenyl)imino]-4,4,6-trimethyl-4H-pyrrolo[3,2,1-ij]quinolin-2(1H)-one [ACD/IUPAC Name]
(1E)-8-Ethyl-1-[(4-fluorphenyl)imino]-4,4,6-trimethyl-4H-pyrrolo[3,2,1-ij]chinolin-2(1H)-on [German] [ACD/IUPAC Name]
4H-Pyrrolo[3,2,1-ij]quinolin-2(1H)-one, 8-ethyl-1-[(4-fluorophenyl)imino]-4,4,6-trimethyl-, (1E)- [ACD/Index Name]
(E)-8-ethyl-1-((4-fluorophenyl)imino)-4,4,6-trimethyl-1H-pyrrolo[3,2,1-ij]quinolin-2(4H)-one
774560-06-4 [RN]
8-Ethyl-1-(4-fluoro-phenylimino)-4,4,6-trimethyl-1H,4H-pyrrolo[3,2,1-ij]quinolin-2-one

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 490.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 250.3±31.5 °C
    Index of Refraction: 1.615
    Molar Refractivity: 101.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.06
    ACD/LogD (pH 5.5): 5.13
    ACD/BCF (pH 5.5): 4629.97
    ACD/KOC (pH 5.5): 14635.65
    ACD/LogD (pH 7.4): 5.13
    ACD/BCF (pH 7.4): 4630.05
    ACD/KOC (pH 7.4): 14635.89
    Polar Surface Area: 33 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 39.9±7.0 dyne/cm
    Molar Volume: 290.2±7.0 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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-009  (Modified Grain method)
    Subcooled liquid VP: 1.9E-007 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):  0.1114
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -5.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2021
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7559  (months      )
   Biowin4 (Primary Survey Model) :   3.4105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0103
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9606
 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):  2.53E-005 Pa (1.9E-007 mm Hg)
  Log Koa (Koawin est  ): 11.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.0391 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.758 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.4737 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.421 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.577500 E-17 cm3/molecule-sec
      Half-Life =     0.174 Days (at 7E11 mol/cm3)
      Half-Life =      4.182 Hrs
   Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.589E+005
      Log Koc:  5.934 

 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 = 3.587 (BCF = 3863)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.914E+004  hours   (797.6 days)
    Half-Life from Model Lake :  2.09E+005  hours   (8707 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.0109          0.728        1000       
   Water     4.97            1.44e+003    1000       
   Soil      46.5            2.88e+003    1000       
   Sediment  48.5            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

    Click to predict properties on the Chemicalize site


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