Found 212 results

Search term: MF = 'C_{22}H_{14}N_{4}O_{2}'
ChemSpider 2D Image | 7-(2-Furyl)-5-methylbenzimidazo[1',2':1,6]pyrimido[4,5-b]quinolin-14(5H)-one | C22H14N4O2

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

  • Molecular FormulaC22H14N4O2
  • Average mass366.372 Da
  • Monoisotopic mass366.111664 Da
  • ChemSpider ID4092989

More details:

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

7-(2-Furyl)-5-methylbenzimidazo[1',2':1,6]pyrimido[4,5-b]chinolin-14(5H)-on [German] [ACD/IUPAC Name]
7-(2-Furyl)-5-méthylbenzimidazo[1',2':1,6]pyrimido[4,5-b]quinoléin-14(5H)-one [French] [ACD/IUPAC Name]
7-(2-Furyl)-5-methylbenzimidazo[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, 7-(2-furanyl)-5-methyl- [ACD/Index Name]
7-(2-furyl)-5-methyl-5,8-dihydroquinolino[2',3'-5,4]pyrimidino[1,6-a]benzimidazol-14-one
7-(furan-2-yl)-5-methylbenzimidazo[1',2':1,6]pyrimido[4,5-b]quinolin-14(5H)-one
7-(furan-2-yl)-5-methylbenzo[4',5']imidazo[1',2':1,6]pyrimido[4,5-b]quinolin-14(5H)-one
883963-08-4 [RN]

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

ZINC05323205 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.781
    Molar Refractivity: 104.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 189.82
    ACD/KOC (pH 5.5): 1485.83
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 190.52
    ACD/KOC (pH 7.4): 1491.38
    Polar Surface Area: 64 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 62.1±7.0 dyne/cm
    Molar Volume: 249.4±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-013  (Modified Grain method)
    Subcooled liquid VP: 7.58E-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):  0.6008
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.677E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -13.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3747
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1122  (months      )
   Biowin4 (Primary Survey Model) :   3.0089  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2541
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7600
 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):  1.01E-008 Pa (7.58E-011 mm Hg)
  Log Koa (Koawin est  ): 17.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  297 
       Octanol/air (Koa) model:  2.51E+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 = 258.7374 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.764 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    :  7059
      Log Koc:  3.849 

 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 = 0.988 (BCF = 9.731)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.452E+012  hours   (1.022E+011 days)
    Half-Life from Model Lake : 2.675E+013  hours   (1.115E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       4.67e-005       0.992        1000       
   Water     9.7             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.48            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement