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Search term: MF = 'C_{28}H_{29}N_{5}O_{4}'
ChemSpider 2D Image | 2-Amino-N-[2-(3,4-diethoxyphenyl)ethyl]-1-(2-furylmethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C28H29N5O4

2-Amino-N-[2-(3,4-diethoxyphenyl)ethyl]-1-(2-furylmethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

  • Molecular FormulaC28H29N5O4
  • Average mass499.561 Da
  • Monoisotopic mass499.221954 Da
  • ChemSpider ID1453455

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxamide, 2-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-1-(2-furanylmethyl)- [ACD/Index Name]
2-Amino-N-[2-(3,4-diethoxyphenyl)ethyl]-1-(2-furylmethyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-N-[2-(3,4-diethoxyphenyl)ethyl]-1-(2-furylmethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-N-[2-(3,4-diéthoxyphényl)éthyl]-1-(2-furylméthyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
[2-amino-1-(2-furylmethyl)pyrrolo[3,2-b]quinoxalin-3-yl]-N-[2-(3,4-diethoxyphenyl)ethyl]carboxamide
2-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-1-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
2-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-1-(furan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
839699-66-0 [RN]
AC1LYQZ4
AGN-PC-0K9YP5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02254342 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 773.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 112.6±3.0 kJ/mol
    Flash Point: 421.5±32.9 °C
    Index of Refraction: 1.656
    Molar Refractivity: 138.5±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.90
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 524.62
    ACD/KOC (pH 5.5): 3078.50
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 525.13
    ACD/KOC (pH 7.4): 3081.53
    Polar Surface Area: 117 Å2
    Polarizability: 54.9±0.5 10-24cm3
    Surface Tension: 51.6±7.0 dyne/cm
    Molar Volume: 376.9±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  733.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-018  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  0.02498
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49285 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.442E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -21.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8046
   Biowin2 (Non-Linear Model)     :   0.8548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7149  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2948
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8182
 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):  2.76E-012 Pa (2.07E-014 mm Hg)
  Log Koa (Koawin est  ): 25.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+006 
       Octanol/air (Koa) model:  2.94E+012 
   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 = 371.4972 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.730 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.608E+006
      Log Koc:  6.663 

 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 = 2.321 (BCF = 209.2)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.698E+019  hours   (3.207E+018 days)
    Half-Life from Model Lake : 8.398E+020  hours   (3.499E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       3.24e-009       0.691        1000       
   Water     4.14            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.43            3.89e+004    0          
     Persistence Time: 8.05e+003 hr

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