ChemSpider 2D Image | 2-(4-Chlorophenyl)-4-(4-ethylphenyl)-4,10-dihydropyrimido[1,2-a]benzimidazole | C24H20ClN3

2-(4-Chlorophenyl)-4-(4-ethylphenyl)-4,10-dihydropyrimido[1,2-a]benzimidazole

  • Molecular FormulaC24H20ClN3
  • Average mass385.889 Da
  • Monoisotopic mass385.134583 Da
  • ChemSpider ID4727071

More details:

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

2-(4-Chlorophenyl)-4-(4-ethylphenyl)-4,10-dihydropyrimido[1,2-a]benzimidazole [ACD/IUPAC Name]
2-(4-Chlorophényl)-4-(4-éthylphényl)-4,10-dihydropyrimido[1,2-a]benzimidazole [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-4-(4-ethylphenyl)-4,10-dihydropyrimido[1,2-a]benzimidazol [German] [ACD/IUPAC Name]
Pyrimido[1,2-a]benzimidazole, 2-(4-chlorophenyl)-4-(4-ethylphenyl)-4,10-dihydro- [ACD/Index Name]
2-(4-Chloro-phenyl)-4-(4-ethyl-phenyl)-1,4-dihydro-benzo[4,5]imidazo[1,2-a]pyrimidine
2-(4-chlorophenyl)-4-(4-ethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
698383-15-2 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 563.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.6±32.9 °C
    Index of Refraction: 1.678
    Molar Refractivity: 114.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.95
    ACD/LogD (pH 5.5): 5.50
    ACD/BCF (pH 5.5): 6435.69
    ACD/KOC (pH 5.5): 12598.82
    ACD/LogD (pH 7.4): 6.07
    ACD/BCF (pH 7.4): 24090.77
    ACD/KOC (pH 7.4): 47161.26
    Polar Surface Area: 28 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 47.9±7.0 dyne/cm
    Molar Volume: 304.8±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-013  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  0.01052
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00046137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.277E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -9.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2023
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9300  (months      )
   Biowin4 (Primary Survey Model) :   2.9487  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5477
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2310
 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):  2.65E-008 Pa (1.99E-010 mm Hg)
  Log Koa (Koawin est  ): 16.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  113 
       Octanol/air (Koa) model:  3.65E+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 = 271.2833 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.388 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  5.908E+006
      Log Koc:  6.771 

 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 = 4.305 (BCF = 2.018e+004)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.212E+008  hours   (9.216E+006 days)
    Half-Life from Model Lake : 2.413E+009  hours   (1.005E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.66  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       0.0064          0.644        1000       
   Water     1.93            1.44e+003    1000       
   Soil      33.5            2.88e+003    1000       
   Sediment  64.6            1.3e+004     0          
     Persistence Time: 4.42e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement