ChemSpider 2D Image | N-Allyl-2-amino-1-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C22H21N5O3

N-Allyl-2-amino-1-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

  • Molecular FormulaC22H21N5O3
  • Average mass403.434 Da
  • Monoisotopic mass403.164429 Da
  • ChemSpider ID1470253

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxamide, 2-amino-1-(3,4-dimethoxyphenyl)-N-2-propen-1-yl- [ACD/Index Name]
N-Allyl-2-amino-1-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
N-Allyl-2-amino-1-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
N-Allyl-2-amino-1-(3,4-diméthoxyphényl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
2-amino-1-(3,4-dimethoxyphenyl)-N-(prop-2-en-1-yl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
2-AMINO-1-(3,4-DIMETHOXYPHENYL)-N-PROP-2-ENYLPYRROLO[2,3-B]QUINOXALINE-3-CARBOXAMIDE
2-amino-1-(3,4-dimethoxyphenyl)-N-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxamide
376384-48-4 [RN]

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

ZINC02290241 [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: 592.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 312.3±30.1 °C
    Index of Refraction: 1.663
    Molar Refractivity: 111.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 79.07
    ACD/KOC (pH 5.5): 794.59
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 79.13
    ACD/KOC (pH 7.4): 795.09
    Polar Surface Area: 104 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 51.0±7.0 dyne/cm
    Molar Volume: 301.8±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-015  (Modified Grain method)
    Subcooled liquid VP: 3.03E-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):  7.586
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.883E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -22.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7957
   Biowin2 (Non-Linear Model)     :   0.9283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0022  (months      )
   Biowin4 (Primary Survey Model) :   3.5170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0024
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6753
 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):  4.04E-010 Pa (3.03E-012 mm Hg)
  Log Koa (Koawin est  ): 24.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E+003 
       Octanol/air (Koa) model:  1.29E+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 = 269.6033 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.565 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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    :  6.34E+004
      Log Koc:  4.802 

 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 = 0.630 (BCF = 4.262)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.723E+021  hours   (1.968E+020 days)
    Half-Life from Model Lake : 5.152E+022  hours   (2.147E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       1.23e-012       0.914        1000       
   Water     29.3            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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