ChemSpider 2D Image | 5-methyl-6-pyridin-4-yl-6H-benzimidazolo[1,2-c]quinazoline | C20H16N4

5-methyl-6-pyridin-4-yl-6H-benzimidazolo[1,2-c]quinazoline

  • Molecular FormulaC20H16N4
  • Average mass312.368 Da
  • Monoisotopic mass312.137512 Da
  • ChemSpider ID575731

More details:

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

5-Methyl-6-(4-pyridinyl)-5,6-dihydrobenzimidazo[1,2-c]chinazolin [German] [ACD/IUPAC Name]
5-Methyl-6-(4-pyridinyl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline [ACD/IUPAC Name]
5-Méthyl-6-(4-pyridinyl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline [French] [ACD/IUPAC Name]
5-methyl-6-pyridin-4-yl-6H-benzimidazolo[1,2-c]quinazoline
Benzimidazo[1,2-c]quinazoline, 5,6-dihydro-5-methyl-6-(4-pyridinyl)- [ACD/Index Name]
5-Methyl-6-(pyridin-4-yl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline
836634-43-6 [RN]

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

MLS000078012 [DBID]
SMR000034885 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 553.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 288.5±32.9 °C
    Index of Refraction: 1.722
    Molar Refractivity: 95.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 403.57
    ACD/KOC (pH 5.5): 2443.11
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 469.65
    ACD/KOC (pH 7.4): 2843.19
    Polar Surface Area: 34 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 52.9±7.0 dyne/cm
    Molar Volume: 242.1±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-011  (Modified Grain method)
    Subcooled liquid VP: 8.65E-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):  26.16
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.067E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -10.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2390
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0399  (months      )
   Biowin4 (Primary Survey Model) :   3.0903  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2462
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7894
 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):  1.15E-006 Pa (8.65E-009 mm Hg)
  Log Koa (Koawin est  ): 14.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6 
       Octanol/air (Koa) model:  33.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.4237 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.517E+004
      Log Koc:  4.930 

 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 = 1.815 (BCF = 65.26)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.089E+009  hours   (1.287E+008 days)
    Half-Life from Model Lake :  3.37E+010  hours   (1.404E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.000247        1.37         1000       
   Water     9.75            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.471           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement