ChemSpider 2D Image | 2-Methyl-11-(4-methylbenzyl)-3-(tetrahydro-2-furanylmethyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one | C26H25N5O2

2-Methyl-11-(4-methylbenzyl)-3-(tetrahydro-2-furanylmethyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one

  • Molecular FormulaC26H25N5O2
  • Average mass439.509 Da
  • Monoisotopic mass439.200836 Da
  • ChemSpider ID2979173

More details:

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

2-Methyl-11-(4-methylbenzyl)-3-(tetrahydro-2-furanylmethyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]chinoxalin-4-on [German] [ACD/IUPAC Name]
2-Methyl-11-(4-methylbenzyl)-3-(tetrahydro-2-furanylmethyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [ACD/IUPAC Name]
2-Méthyl-11-(4-méthylbenzyl)-3-(tétrahydro-2-furanylméthyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [French] [ACD/IUPAC Name]
4H-Pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one, 3,11-dihydro-2-methyl-11-[(4-methylphenyl)methyl]-3-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2-methyl-11-(4-methylbenzyl)-3-((tetrahydrofuran-2-yl)methyl)-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
2-Methyl-11-(4-methyl-benzyl)-3-(tetrahydro-furan-2-ylmethyl)-3,11-dihydro-1,3,5,10,11-pentaaza-benzo[b]fluoren-4-one
2-methyl-11-(4-methylbenzyl)-3-(tetrahydrofuran-2-ylmethyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
2-methyl-11-[(4-methylphenyl)methyl]-3-(oxolan-2-ylmethyl)-3-hydroquinoxalino[2',3'-4,5]pyrrolo[2,3-d]pyrimidin-4-one
799834-91-6 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 698.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.3±3.0 kJ/mol
    Flash Point: 376.2±34.3 °C
    Index of Refraction: 1.725
    Molar Refractivity: 126.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 569.12
    ACD/KOC (pH 5.5): 3262.61
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 570.08
    ACD/KOC (pH 7.4): 3268.12
    Polar Surface Area: 73 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 55.6±7.0 dyne/cm
    Molar Volume: 317.4±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-015  (Modified Grain method)
    Subcooled liquid VP: 4.46E-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):  0.0196
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8563 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.947E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -17.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4558
   Biowin2 (Non-Linear Model)     :   0.0325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0902  (months      )
   Biowin4 (Primary Survey Model) :   3.3408  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2944
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5058
 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):  5.95E-010 Pa (4.46E-012 mm Hg)
  Log Koa (Koawin est  ): 22.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.04E+003 
       Octanol/air (Koa) model:  6.92E+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 =  67.1744 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.911 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.133E+005
      Log Koc:  5.496 

 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 = 2.760 (BCF = 574.9)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.58E+016  hours   (1.908E+015 days)
    Half-Life from Model Lake : 4.996E+017  hours   (2.082E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       4.75e-008       3.82         1000       
   Water     7.7             1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  7.43            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement