ChemSpider 2D Image | [4-(4-Ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl](phenyl)methanone | C26H22N4O4

[4-(4-Ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl](phenyl)methanone

  • Molecular FormulaC26H22N4O4
  • Average mass454.477 Da
  • Monoisotopic mass454.164093 Da
  • ChemSpider ID4471454

More details:

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

[4-(4-Ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl](phenyl)methanon [German] [ACD/IUPAC Name]
[4-(4-Ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl](phenyl)methanone [ACD/IUPAC Name]
[4-(4-Éthoxy-3-nitrophényl)-2-méthyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl](phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(4-ethoxy-3-nitrophenyl)-1,4-dihydro-2-methylpyrimido[1,2-a]benzimidazol-3-yl]phenyl- [ACD/Index Name]
[4-(4-ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone
4-(4-ethoxy-3-nitrophenyl)-2-methyl(1,4,5-trihydropyrimidino[1,2-a]benzimidazol-3-yl) phenyl ketone
893781-26-5 [RN]
MFCD08142304

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

A4146/0176667 [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: 656.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.7±3.0 kJ/mol
    Flash Point: 351.0±34.3 °C
    Index of Refraction: 1.682
    Molar Refractivity: 127.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.26
    ACD/LogD (pH 5.5): 5.76
    ACD/BCF (pH 5.5): 13337.95
    ACD/KOC (pH 5.5): 29452.68
    ACD/LogD (pH 7.4): 5.85
    ACD/BCF (pH 7.4): 16312.74
    ACD/KOC (pH 7.4): 36021.55
    Polar Surface Area: 102 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 54.7±7.0 dyne/cm
    Molar Volume: 335.7±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-015  (Modified Grain method)
    Subcooled liquid VP: 1.26E-012 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):  0.00931
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.098658 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.057E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -15.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2592
   Biowin2 (Non-Linear Model)     :   0.0138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8317  (months      )
   Biowin4 (Primary Survey Model) :   3.0351  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5332
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8967
 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):  1.68E-010 Pa (1.26E-012 mm Hg)
  Log Koa (Koawin est  ): 20.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+004 
       Octanol/air (Koa) model:  1.31E+008 
   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 = 236.3610 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 Hrs
   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    :  2.971E+005
      Log Koc:  5.473 

 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 = 2.775 (BCF = 595.9)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.858E+013  hours   (2.858E+012 days)
    Half-Life from Model Lake : 7.482E+014  hours   (3.117E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       8.27e-005       0.706        1000       
   Water     3.66            1.44e+003    1000       
   Soil      58.5            2.88e+003    1000       
   Sediment  37.8            1.3e+004     0          
     Persistence Time: 4.47e+003 hr

    Click to predict properties on the Chemicalize site


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