ChemSpider 2D Image | 11-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(tetrahydro-2-furanylmethyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one | C27H27N5O4

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

  • Molecular FormulaC27H27N5O4
  • Average mass485.534 Da
  • Monoisotopic mass485.206299 Da
  • ChemSpider ID3046182

More details:

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

11-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(tetrahydro-2-furanylmethyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]chinoxalin-4-on [German] [ACD/IUPAC Name]
11-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(tetrahydro-2-furanylmethyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [ACD/IUPAC Name]
11-[2-(3,4-Diméthoxyphényl)éthyl]-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, 11-[2-(3,4-dimethoxyphenyl)ethyl]-3,11-dihydro-3-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
11-(3,4-dimethoxyphenethyl)-3-((tetrahydrofuran-2-yl)methyl)-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
11-[2-(3,4-dimethoxyphenyl)ethyl]-3-(oxolan-2-ylmethyl)-3-hydroquinoxalino[2',3'-4,5]pyrrolo[2,3-d]pyrimidin-4-one
11-[2-(3,4-Dimethoxy-phenyl)-ethyl]-3-(tetrahydro-furan-2-ylmethyl)-3,11-dihydro-1,3,5,10,11-pentaaza-benzo[b]fluoren-4-one
11-[2-(3,4-dimethoxyphenyl)ethyl]-3-(tetrahydrofuran-2-ylmethyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
799839-45-5 [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: 729.8±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.5±3.0 kJ/mol
    Flash Point: 395.2±35.7 °C
    Index of Refraction: 1.697
    Molar Refractivity: 133.4±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 157.74
    ACD/KOC (pH 5.5): 1302.12
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 158.04
    ACD/KOC (pH 7.4): 1304.60
    Polar Surface Area: 91 Å2
    Polarizability: 52.9±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 346.3±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-016  (Modified Grain method)
    Subcooled liquid VP: 4.73E-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):  0.2191
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7459 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -20.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6977
   Biowin2 (Non-Linear Model)     :   0.6105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8722  (months      )
   Biowin4 (Primary Survey Model) :   3.4286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0282
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8111
 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):  6.31E-011 Pa (4.73E-013 mm Hg)
  Log Koa (Koawin est  ): 23.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.76E+004 
       Octanol/air (Koa) model:  5.89E+010 
   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 = 117.8675 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.089 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    :  1.116E+005
      Log Koc:  5.048 

 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 = 1.551 (BCF = 35.58)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.521E+019  hours   (6.339E+017 days)
    Half-Life from Model Lake :  1.66E+020  hours   (6.915E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       1.84e-009       2.18         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.231           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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