ChemSpider 2D Image | 2-Amino-1-(2-methoxyethyl)-N-(4-methylbenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C22H23N5O2

2-Amino-1-(2-methoxyethyl)-N-(4-methylbenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

  • Molecular FormulaC22H23N5O2
  • Average mass389.450 Da
  • Monoisotopic mass389.185181 Da
  • ChemSpider ID1452783

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxamide, 2-amino-1-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]- [ACD/Index Name]
2-Amino-1-(2-methoxyethyl)-N-(4-methylbenzyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-1-(2-methoxyethyl)-N-(4-methylbenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-1-(2-méthoxyéthyl)-N-(4-méthylbenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
2-amino-1-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
836642-77-4 [RN]

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

ZINC02252777 [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: 686.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.6±3.0 kJ/mol
    Flash Point: 368.8±31.5 °C
    Index of Refraction: 1.670
    Molar Refractivity: 110.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 263.62
    ACD/KOC (pH 5.5): 1880.98
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 263.94
    ACD/KOC (pH 7.4): 1883.26
    Polar Surface Area: 95 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 296.2±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-014  (Modified Grain method)
    Subcooled liquid VP: 9.19E-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):  5.41
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  835.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.506E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -19.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2458
   Biowin2 (Non-Linear Model)     :   0.0101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0658  (months      )
   Biowin4 (Primary Survey Model) :   3.3046  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3253
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4370
 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):  1.23E-009 Pa (9.19E-012 mm Hg)
  Log Koa (Koawin est  ): 21.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E+003 
       Octanol/air (Koa) model:  1.36E+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 = 226.7733 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 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    :  3.6E+004
      Log Koc:  4.556 

 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 = 0.840 (BCF = 6.918)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.62E+018  hours   (1.092E+017 days)
    Half-Life from Model Lake : 2.858E+019  hours   (1.191E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       6e-010          1.13         1000       
   Water     23.2            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.9e+003 hr

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