ChemSpider 2D Image | 2-Amino-1-(2-chlorobenzyl)-N-(4-phenyl-2-butanyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C28H26ClN5O

2-Amino-1-(2-chlorobenzyl)-N-(4-phenyl-2-butanyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

  • Molecular FormulaC28H26ClN5O
  • Average mass483.992 Da
  • Monoisotopic mass483.182587 Da
  • ChemSpider ID3151805

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-chlorophenyl)methyl]-N-(1-methyl-3-phenylpropyl)- [ACD/Index Name]
2-Amino-1-(2-chlorbenzyl)-N-(4-phenyl-2-butanyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-1-(2-chlorobenzyl)-N-(4-phenyl-2-butanyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-1-(2-chlorobenzyl)-N-(4-phényl-2-butanyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
{2-amino-1-[(2-chlorophenyl)methyl]pyrrolo[3,2-b]quinoxalin-3-yl}-N-(1-methyl-3-phenylpropyl)carboxamide
2-Amino-1-(2-chloro-benzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid (1-methyl-3-phenyl-propyl)-amide
2-amino-1-(2-chlorobenzyl)-N-(4-phenylbutan-2-yl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
2-amino-1-[(2-chlorophenyl)methyl]-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
848213-12-7 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 760.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 110.8±3.0 kJ/mol
    Flash Point: 413.9±32.9 °C
    Index of Refraction: 1.681
    Molar Refractivity: 139.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.49
    ACD/LogD (pH 5.5): 5.41
    ACD/BCF (pH 5.5): 7630.49
    ACD/KOC (pH 5.5): 20922.35
    ACD/LogD (pH 7.4): 5.41
    ACD/BCF (pH 7.4): 7637.02
    ACD/KOC (pH 7.4): 20940.26
    Polar Surface Area: 86 Å2
    Polarizability: 55.2±0.5 10-24cm3
    Surface Tension: 52.4±7.0 dyne/cm
    Molar Volume: 367.7±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  718.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-017  (Modified Grain method)
    Subcooled liquid VP: 5.39E-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):  0.001473
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.067235 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.297E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -18.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4939
   Biowin2 (Non-Linear Model)     :   0.0619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6810  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0175  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7581
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7828
 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):  7.19E-012 Pa (5.39E-014 mm Hg)
  Log Koa (Koawin est  ): 24.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E+005 
       Octanol/air (Koa) model:  5.04E+011 
   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 = 225.4627 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 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    :  2.385E+007
      Log Koc:  7.378 

 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 = 3.519 (BCF = 3304)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.578E+017  hours   (1.491E+016 days)
    Half-Life from Model Lake : 3.903E+018  hours   (1.626E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       1.83e-007       1.14         1000       
   Water     2.01            4.32e+003    1000       
   Soil      71.4            8.64e+003    1000       
   Sediment  26.6            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

    Click to predict properties on the Chemicalize site


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