Found 328 results

Search term: MF = 'C_{26}H_{19}N_{5}O_{2}'
ChemSpider 2D Image | (2E)-2-(1-Methyl-1H-benzimidazol-2-yl)-3-(9-methyl-4-oxo-2-phenoxy-4H-pyrido[1,2-a]pyrimidin-3-yl)acrylonitrile | C26H19N5O2

(2E)-2-(1-Methyl-1H-benzimidazol-2-yl)-3-(9-methyl-4-oxo-2-phenoxy-4H-pyrido[1,2-a]pyrimidin-3-yl)acrylonitrile

  • Molecular FormulaC26H19N5O2
  • Average mass433.461 Da
  • Monoisotopic mass433.153870 Da
  • ChemSpider ID4704210

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(1-Methyl-1H-benzimidazol-2-yl)-3-(9-methyl-4-oxo-2-phenoxy-4H-pyrido[1,2-a]pyrimidin-3-yl)acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-(1-Methyl-1H-benzimidazol-2-yl)-3-(9-methyl-4-oxo-2-phenoxy-4H-pyrido[1,2-a]pyrimidin-3-yl)acrylonitrile [ACD/IUPAC Name]
(2E)-2-(1-Méthyl-1H-benzimidazol-2-yl)-3-(9-méthyl-4-oxo-2-phénoxy-4H-pyrido[1,2-a]pyrimidin-3-yl)acrylonitrile [French] [ACD/IUPAC Name]
1H-Benzimidazole-2-acetonitrile, 1-methyl-α-[(9-methyl-4-oxo-2-phenoxy-4H-pyrido[1,2-a]pyrimidin-3-yl)methylene]-, (αE)- [ACD/Index Name]
(2E)-2-(1-methyl-1H-1,3-benzodiazol-2-yl)-3-{9-methyl-4-oxo-2-phenoxy-4H-pyrido[1,2-a]pyrimidin-3-yl}prop-2-enenitrile
(2E)-2-(1-methyl-1H-benzimidazol-2-yl)-3-(9-methyl-4-oxo-2-phenoxy-4H-pyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile
(E)-2-(1-methylbenzimidazol-2-yl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile
620110-92-1 [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: 549.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 285.9±32.9 °C
    Index of Refraction: 1.678
    Molar Refractivity: 127.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.56
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 334.86
    ACD/KOC (pH 5.5): 2166.42
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 372.00
    ACD/KOC (pH 7.4): 2406.70
    Polar Surface Area: 84 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 338.0±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-016  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  1.312
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74406 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.086E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -13.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3183
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0686  (months      )
   Biowin4 (Primary Survey Model) :   3.4446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0844
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6477
 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):  2.87E-011 Pa (2.15E-013 mm Hg)
  Log Koa (Koawin est  ): 17.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+005 
       Octanol/air (Koa) model:  5.01E+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 = 207.0751 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.245000 E-17 cm3/molecule-sec
      Half-Life =     0.184 Days (at 7E11 mol/cm3)
      Half-Life =      4.404 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    :  3.607E+005
      Log Koc:  5.557 

 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 = 1.910 (BCF = 81.22)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.146E+012  hours   (1.728E+011 days)
    Half-Life from Model Lake : 4.523E+013  hours   (1.885E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.0091          0.967        1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.724           1.3e+004     0          
     Persistence Time: 2.26e+003 hr

    Click to predict properties on the Chemicalize site


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