Found 120 results

Search term: MF = 'C_{26}H_{20}N_{4}'
ChemSpider 2D Image | 5-Benzyl-6-(2-pyridinyl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline | C26H20N4

5-Benzyl-6-(2-pyridinyl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline

  • Molecular FormulaC26H20N4
  • Average mass388.464 Da
  • Monoisotopic mass388.168793 Da
  • ChemSpider ID2607437

More details:

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

5-Benzyl-6-(2-pyridinyl)-5,6-dihydrobenzimidazo[1,2-c]chinazolin [German] [ACD/IUPAC Name]
5-Benzyl-6-(2-pyridinyl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline [ACD/IUPAC Name]
5-Benzyl-6-(2-pyridinyl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline [French] [ACD/IUPAC Name]
5-Benzyl-6-pyridin-2-yl-5,6-dihydro-benzo[4,5]imidazo[1,2-c]quinazoline
Benzimidazo[1,2-c]quinazoline, 5,6-dihydro-5-(phenylmethyl)-6-(2-pyridinyl)- [ACD/Index Name]
5-benzyl-6-(2-pyridyl)-6H-benzimidazolo[1,2-c]quinazoline
5-Benzyl-6-(pyridin-2-yl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline
5-benzyl-6-pyridin-2-yl-6H-benzimidazolo[1,2-c]quinazoline
836630-12-7 [RN]

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

MLS000557260 [DBID]
SMR000148177 [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: 645.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±3.0 kJ/mol
    Flash Point: 344.0±34.3 °C
    Index of Refraction: 1.707
    Molar Refractivity: 121.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 5.03
    ACD/BCF (pH 5.5): 3853.12
    ACD/KOC (pH 5.5): 12728.89
    ACD/LogD (pH 7.4): 5.04
    ACD/BCF (pH 7.4): 3963.40
    ACD/KOC (pH 7.4): 13093.20
    Polar Surface Area: 34 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 52.7±7.0 dyne/cm
    Molar Volume: 310.8±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-013  (Modified Grain method)
    Subcooled liquid VP: 5.83E-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):  0.3161
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34443 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.458E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -11.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3309
   Biowin2 (Non-Linear Model)     :   0.0103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8937  (months      )
   Biowin4 (Primary Survey Model) :   2.9854  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4876
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9761
 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):  7.77E-009 Pa (5.83E-011 mm Hg)
  Log Koa (Koawin est  ): 16.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  386 
       Octanol/air (Koa) model:  2.07E+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 = 199.6901 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.589E+006
      Log Koc:  6.555 

 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 = 3.130 (BCF = 1348)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.274E+010  hours   (1.781E+009 days)
    Half-Life from Model Lake : 4.663E+011  hours   (1.943E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.00261         1.29         1000       
   Water     6.54            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  18.7            1.3e+004     0          
     Persistence Time: 3.28e+003 hr

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