Found 498 results

Search term: MF = 'C_{28}H_{27}N_{5}O'
ChemSpider 2D Image | (2-Methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)(4-phenyl-1-piperazinyl)methanone | C28H27N5O

(2-Methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)(4-phenyl-1-piperazinyl)methanone

  • Molecular FormulaC28H27N5O
  • Average mass449.547 Da
  • Monoisotopic mass449.221558 Da
  • ChemSpider ID11734440

More details:

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

(2-Methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)(4-phenyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
(2-Methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)(4-phenyl-1-piperazinyl)methanone [ACD/IUPAC Name]
(2-Méthyl-4-phényl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)(4-phényl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, (1,4-dihydro-2-methyl-4-phenylpyrimido[1,2-a]benzimidazol-3-yl)(4-phenyl-1-piperazinyl)- [ACD/Index Name]
(2-Methyl-4-phenyl-1,4-dihydro-benzo[4,5]imidazo[1,2-a]pyrimidin-3-yl)-(4-phenyl-piperazin-1-yl)-methanone
(2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)(4-phenylpiperazin-1-yl)methanone
(2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
2-methyl-4-phenyl(1,4,5-trihydropyrimidino[1,2-a]benzimidazol-3-yl) 4-phenylpiperazinyl ketone
2-methyl-4-phenyl-3-[(4-phenylpiperazin-1-yl)carbonyl]-1,4-dihydropyrimido[1,2-a]benzimidazole
879027-67-5 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 701.0±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.6±3.0 kJ/mol
    Flash Point: 377.7±35.7 °C
    Index of Refraction: 1.698
    Molar Refractivity: 134.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.14
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1037.79
    ACD/KOC (pH 5.5): 4334.77
    ACD/LogD (pH 7.4): 4.56
    ACD/BCF (pH 7.4): 1722.32
    ACD/KOC (pH 7.4): 7194.00
    Polar Surface Area: 53 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 53.5±7.0 dyne/cm
    Molar Volume: 350.0±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-016  (Modified Grain method)
    Subcooled liquid VP: 7.03E-013 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):  0.1259
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3378 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.247E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -17.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5608
   Biowin2 (Non-Linear Model)     :   0.2287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8058  (months      )
   Biowin4 (Primary Survey Model) :   3.0180  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5566
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5107
 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):  9.37E-011 Pa (7.03E-013 mm Hg)
  Log Koa (Koawin est  ): 21.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2E+004 
       Octanol/air (Koa) model:  1.61E+009 
   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 = 422.1451 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.243 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  2.141E+006
      Log Koc:  6.331 

 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 = 2.975 (BCF = 943.8)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.668E+015  hours   (2.362E+014 days)
    Half-Life from Model Lake : 6.184E+016  hours   (2.577E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       2.53e-006       0.523        1000       
   Water     6.96            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  12.8            1.3e+004     0          
     Persistence Time: 3.27e+003 hr

    Click to predict properties on the Chemicalize site


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