ChemSpider 2D Image | 11-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one | C27H29N5O4

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

  • Molecular FormulaC27H29N5O4
  • Average mass487.550 Da
  • Monoisotopic mass487.221954 Da
  • ChemSpider ID1533185

More details:

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

11-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-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-(3-ethoxypropyl)-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-(3-éthoxypropyl)-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-(3-ethoxypropyl)-3,11-dihydro- [ACD/Index Name]
11-(3,4-dimethoxyphenethyl)-3-(3-ethoxypropyl)-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
11-[2-(3,4-Dimethoxy-phenyl)-ethyl]-3-(3-ethoxy-propyl)-3,11-dihydro-1,3,5,10,11-pentaaza-benzo[b]fluoren-4-one
11-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-3-hydroquinoxalino[2',3'-4,5]pyrrolo[2,3-d]pyrimidin-4-one
848751-89-3 [RN]
AC1M0PLR
AGN-PC-0KBC3L
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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: 709.2±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.7±3.0 kJ/mol
    Flash Point: 382.7±35.7 °C
    Index of Refraction: 1.646
    Molar Refractivity: 135.8±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 806.04
    ACD/KOC (pH 5.5): 4185.11
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 807.75
    ACD/KOC (pH 7.4): 4193.97
    Polar Surface Area: 91 Å2
    Polarizability: 53.8±0.5 10-24cm3
    Surface Tension: 49.3±7.0 dyne/cm
    Molar Volume: 374.0±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.08E-016  (Modified Grain method)
    Subcooled liquid VP: 7.17E-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):  0.1476
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.077E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -19.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6967
   Biowin2 (Non-Linear Model)     :   0.6037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8678  (months      )
   Biowin4 (Primary Survey Model) :   3.4257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0428
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4921
 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):  9.56E-011 Pa (7.17E-013 mm Hg)
  Log Koa (Koawin est  ): 22.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14E+004 
       Octanol/air (Koa) model:  5.06E+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 = 115.6485 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.110 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    :  1.092E+005
      Log Koc:  5.038 

 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 = 1.694 (BCF = 49.47)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.45E+017  hours   (3.521E+016 days)
    Half-Life from Model Lake : 9.218E+018  hours   (3.841E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       2.08e-008       2.22         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.334           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

    Click to predict properties on the Chemicalize site


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