Found 945 results

Search term: MF = 'C_{30}H_{27}N_{5}O_{2}'
ChemSpider 2D Image | (2E)-3-[2-(4-tert-Butylphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(1-methyl-1H-benzimidazol-2-yl)acrylonitrile | C30H27N5O2

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

  • Molecular FormulaC30H27N5O2
  • Average mass489.568 Da
  • Monoisotopic mass489.216461 Da
  • ChemSpider ID4738659

  • 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-2-[4-(2-methyl-2-propanyl)phenoxy]-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-(1-Methyl-1H-benzimidazol-2-yl)-3-{9-methyl-2-[4-(2-methyl-2-propanyl)phenoxy]-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}acrylonitrile [ACD/IUPAC Name]
(2E)-2-(1-Méthyl-1H-benzimidazol-2-yl)-3-{9-méthyl-2-[4-(2-méthyl-2-propanyl)phénoxy]-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}acrylonitrile [French] [ACD/IUPAC Name]
(2E)-3-[2-(4-tert-Butylphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(1-methyl-1H-benzimidazol-2-yl)acrylonitrile
1H-Benzimidazole-2-acetonitrile, α-[[2-[4-(1,1-dimethylethyl)phenoxy]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]-1-methyl-, (αE)- [ACD/Index Name]
(2E)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(1-methyl-1H-1,3-benzodiazol-2-yl)prop-2-enenitrile
(2E)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(1-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
(2E)-3-{2-[4-(tert-butyl)phenoxy]-9-methyl-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)}-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
(E)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
620111-23-1 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 581.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.7±32.9 °C
    Index of Refraction: 1.640
    Molar Refractivity: 145.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.25
    ACD/LogD (pH 5.5): 5.37
    ACD/BCF (pH 5.5): 6889.15
    ACD/KOC (pH 5.5): 18870.90
    ACD/LogD (pH 7.4): 5.41
    ACD/BCF (pH 7.4): 7653.25
    ACD/KOC (pH 7.4): 20963.95
    Polar Surface Area: 84 Å2
    Polarizability: 57.8±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 404.9±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  730.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-017  (Modified Grain method)
    Subcooled liquid VP: 2.5E-014 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):  0.01354
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015108 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 :   7.59E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.566E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -13.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9796
   Biowin2 (Non-Linear Model)     :   0.9805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7104  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2053  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1907
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3434
 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):  3.33E-012 Pa (2.5E-014 mm Hg)
  Log Koa (Koawin est  ): 18.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E+005 
       Octanol/air (Koa) model:  1.58E+006 
   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 = 211.8705 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 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    :  2.574E+006
      Log Koc:  6.411 

 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 = 3.380 (BCF = 2399)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.707E+012  hours   (7.112E+010 days)
    Half-Life from Model Lake : 1.862E+013  hours   (7.758E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.00616         0.95         1000       
   Water     3.32            4.32e+003    1000       
   Soil      66              8.64e+003    1000       
   Sediment  30.6            3.89e+004    0          
     Persistence Time: 6.73e+003 hr

    Click to predict properties on the Chemicalize site


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