ChemSpider 2D Image | 2-(2-Furyl)-3-(1-methyl-1H-benzimidazol-2-yl)-4(3H)-quinazolinone | C20H14N4O2

2-(2-Furyl)-3-(1-methyl-1H-benzimidazol-2-yl)-4(3H)-quinazolinone

  • Molecular FormulaC20H14N4O2
  • Average mass342.351 Da
  • Monoisotopic mass342.111664 Da
  • ChemSpider ID573729

More details:

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

2-(2-Furyl)-3-(1-methyl-1H-benzimidazol-2-yl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-(2-Furyl)-3-(1-methyl-1H-benzimidazol-2-yl)-4(3H)-quinazolinone [ACD/IUPAC Name]
2-(2-Furyl)-3-(1-méthyl-1H-benzimidazol-2-yl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
2-(2-Furyl)-3-(1-methyl-1H-benzimidazol-2-yl)quinazolin-4(3H)-one
4(3H)-Quinazolinone, 2-(2-furanyl)-3-(1-methyl-1H-benzimidazol-2-yl)- [ACD/Index Name]
2-(furan-2-yl)-3-(1-methyl-1H-benzimidazol-2-yl)quinazolin-4(3H)-one
2-(furan-2-yl)-3-(1-methylbenzimidazol-2-yl)quinazolin-4-one
2-Furan-2-yl-3-(1-methyl-1H-benzoimidazol-2-yl)-3H-quinazolin-4-one
381207-85-8 [RN]

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

MLS000027578 [DBID]
SMR000037877 [DBID]
ZINC00510349 [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: 599.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.3±3.0 kJ/mol
    Flash Point: 316.6±27.9 °C
    Index of Refraction: 1.729
    Molar Refractivity: 98.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 56.08
    ACD/KOC (pH 5.5): 494.17
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 123.68
    ACD/KOC (pH 7.4): 1089.82
    Polar Surface Area: 64 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 57.8±7.0 dyne/cm
    Molar Volume: 245.8±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-012  (Modified Grain method)
    Subcooled liquid VP: 3.35E-010 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):  0.1565
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71715 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.713E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -11.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7947
   Biowin2 (Non-Linear Model)     :   0.6981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3884  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0889
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8611
 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):  4.47E-008 Pa (3.35E-010 mm Hg)
  Log Koa (Koawin est  ): 16.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  67.2 
       Octanol/air (Koa) model:  7.52E+003 
   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 = 290.4817 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.512 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    :  1.279E+005
      Log Koc:  5.107 

 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 = 3.487 (BCF = 3068)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.924E+009  hours   (2.052E+008 days)
    Half-Life from Model Lake : 5.372E+010  hours   (2.238E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.00402         0.884        1000       
   Water     6.12            900          1000       
   Soil      59              1.8e+003     1000       
   Sediment  34.9            8.1e+003     0          
     Persistence Time: 2.47e+003 hr

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