ChemSpider 2D Image | 2-Amino-1-[(E)-(3,4-dihydroxybenzylidene)amino]-N-(2-phenylethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C26H22N6O3

2-Amino-1-[(E)-(3,4-dihydroxybenzylidene)amino]-N-(2-phenylethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

  • Molecular FormulaC26H22N6O3
  • Average mass466.491 Da
  • Monoisotopic mass466.175354 Da
  • ChemSpider ID20521682

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxamide, 2-amino-1-[[(1E)-(3,4-dihydroxyphenyl)methylene]amino]-N-(2-phenylethyl)- [ACD/Index Name]
2-Amino-1-[(E)-(3,4-dihydroxybenzyliden)amino]-N-(2-phenylethyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-1-[(E)-(3,4-dihydroxybenzylidene)amino]-N-(2-phenylethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-1-[(E)-(3,4-dihydroxybenzylidène)amino]-N-(2-phényléthyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
2-Amino-1-{[(E)-(3,4-dihydroxyphenyl)methylene]amino}-N-(2-phenylethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
(E)-2-amino-1-((3,4-dihydroxybenzylidene)amino)-N-phenethyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
{1-[(1E)-2-(3,4-dihydroxyphenyl)-1-azavinyl]-2-aminopyrrolo[2,3-b]quinoxalin-3-yl}-N-(2-phenylethyl)carboxamide
2-Amino-1-[(3,4-dihydroxy-benzylidene)-amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid phenethyl-amide
2-amino-1-{[(E)-(3,4-dihydroxyphenyl)methylidene]amino}-N-(2-phenylethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
836641-66-8 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.730
    Molar Refractivity: 130.3±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 100.77
    ACD/KOC (pH 5.5): 937.80
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 67.56
    ACD/KOC (pH 7.4): 628.67
    Polar Surface Area: 139 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 63.6±7.0 dyne/cm
    Molar Volume: 326.3±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  769.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-022  (Modified Grain method)
    Subcooled liquid VP: 3.33E-018 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):  7.943
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.025E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -28.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9162
   Biowin2 (Non-Linear Model)     :   0.7961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0390  (months      )
   Biowin4 (Primary Survey Model) :   3.2875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4957
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8379
 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):  4.44E-016 Pa (3.33E-018 mm Hg)
  Log Koa (Koawin est  ): 30.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76E+009 
       Octanol/air (Koa) model:  4.09E+017 
   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 = 272.8568 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.224 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    :  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 = 0.778 (BCF = 5.992)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.037E+027  hours   (4.319E+025 days)
    Half-Life from Model Lake : 1.131E+028  hours   (4.711E+026 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       7.16e-012       0.941        1000       
   Water     24.9            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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