ChemSpider 2D Image | (3E)-3-{[4-(4-Fluorophenyl)-1-piperazinyl]methylene}-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one | C22H21FN4O

(3E)-3-{[4-(4-Fluorophenyl)-1-piperazinyl]methylene}-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one

  • Molecular FormulaC22H21FN4O
  • Average mass376.427 Da
  • Monoisotopic mass376.169952 Da
  • ChemSpider ID1399488

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-{[4-(4-Fluorophenyl)-1-piperazinyl]methylene}-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one [ACD/IUPAC Name]
(3E)-3-{[4-(4-Fluorophényl)-1-pipérazinyl]méthylène}-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one [French] [ACD/IUPAC Name]
(3E)-3-{[4-(4-Fluorphenyl)-1-piperazinyl]methylen}-2,3-dihydropyrrolo[2,1-b]chinazolin-9(1H)-on [German] [ACD/IUPAC Name]
Pyrrolo[2,1-b]quinazolin-9(1H)-one, 3-[[4-(4-fluorophenyl)-1-piperazinyl]methylene]-2,3-dihydro-, (3E)- [ACD/Index Name]
(3E)-3-[[4-(4-FLUOROPHENYL)PIPERAZIN-1-YL]METHYLIDENE]-1,2-DIHYDROPYRROLO[2,1-B]QUINAZOLIN-9-ONE
227189-25-5 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 569.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.4±32.9 °C
    Index of Refraction: 1.684
    Molar Refractivity: 106.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 6.05
    ACD/KOC (pH 5.5): 63.92
    ACD/LogD (pH 7.4): 2.67
    ACD/BCF (pH 7.4): 61.48
    ACD/KOC (pH 7.4): 649.11
    Polar Surface Area: 39 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 52.7±7.0 dyne/cm
    Molar Volume: 281.3±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-011  (Modified Grain method)
    Subcooled liquid VP: 6.73E-009 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):  24.86
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  175.03 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.942E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -13.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4420
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3965  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9475  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2431
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4385
 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):  8.97E-007 Pa (6.73E-009 mm Hg)
  Log Koa (Koawin est  ): 16.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34 
       Octanol/air (Koa) model:  4.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.2123 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.133E+005
      Log Koc:  5.054 

 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 = 1.316 (BCF = 20.69)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.896E+012  hours   (7.902E+010 days)
    Half-Life from Model Lake : 2.069E+013  hours   (8.62E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       3.1e-007        1.11         1000       
   Water     10.5            4.32e+003    1000       
   Soil      89.4            8.64e+003    1000       
   Sediment  0.121           3.89e+004    0          
     Persistence Time: 5.17e+003 hr

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