ChemSpider 2D Image | 5-Ethyl-7-(2-furyl)benzimidazo[1',2':1,6]pyrimido[4,5-b]quinolin-14(5H)-one | C23H16N4O2

5-Ethyl-7-(2-furyl)benzimidazo[1',2':1,6]pyrimido[4,5-b]quinolin-14(5H)-one

  • Molecular FormulaC23H16N4O2
  • Average mass380.399 Da
  • Monoisotopic mass380.127319 Da
  • ChemSpider ID4092797

More details:

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

5-Ethyl-7-(2-furyl)benzimidazo[1',2':1,6]pyrimido[4,5-b]chinolin-14(5H)-on [German] [ACD/IUPAC Name]
5-Éthyl-7-(2-furyl)benzimidazo[1',2':1,6]pyrimido[4,5-b]quinoléin-14(5H)-one [French] [ACD/IUPAC Name]
5-Ethyl-7-(2-furyl)benzimidazo[1',2':1,6]pyrimido[4,5-b]quinolin-14(5H)-one [ACD/IUPAC Name]
Benzimidazo[1',2':1,6]pyrimido[4,5-b]quinolin-14(5H)-one, 5-ethyl-7-(2-furanyl)- [ACD/Index Name]
402480-35-7 [RN]
5-ethyl-7-(2-furyl)-5,8-dihydroquinolino[2',3'-5,4]pyrimidino[1,6-a]benzimidazol-14-one
5-ethyl-7-(furan-2-yl)benzimidazo[1',2':1,6]pyrimido[4,5-b]quinolin-14(5H)-one
5-ethyl-7-(furan-2-yl)benzo[4',5']imidazo[1',2':1,6]pyrimido[4,5-b]quinolin-14(5H)-one
7-Ethyl-5-furan-2-yl-7H-4b,6,7,13-tetraaza-indeno[2,1-a]anthracen-12-one

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

ZINC05322867 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.761
    Molar Refractivity: 109.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 388.63
    ACD/KOC (pH 5.5): 2481.56
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 390.08
    ACD/KOC (pH 7.4): 2490.82
    Polar Surface Area: 64 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 60.0±7.0 dyne/cm
    Molar Volume: 265.5±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.93E-014  (Modified Grain method)
    Subcooled liquid VP: 3.77E-011 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):  0.1877
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.381E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -13.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3680
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0812  (months      )
   Biowin4 (Primary Survey Model) :   2.9887  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2464
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7340
 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):  5.03E-009 Pa (3.77E-011 mm Hg)
  Log Koa (Koawin est  ): 17.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  597 
       Octanol/air (Koa) model:  5.82E+004 
   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 = 266.3261 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.916 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.364E+004
      Log Koc:  4.135 

 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 = 1.366 (BCF = 23.24)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.881E+012  hours   (7.839E+010 days)
    Half-Life from Model Lake : 2.052E+013  hours   (8.551E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.000123        0.964        1000       
   Water     8.81            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.5             1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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