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Search term: MF = 'C_{28}H_{27}N_{5}O'
ChemSpider 2D Image | 2-Amino-1-(3-methylphenyl)-N-(4-phenyl-2-butanyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C28H27N5O

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

  • Molecular FormulaC28H27N5O
  • Average mass449.547 Da
  • Monoisotopic mass449.221558 Da
  • ChemSpider ID3253534

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-methylphenyl)-N-(1-methyl-3-phenylpropyl)- [ACD/Index Name]
2-Amino-1-(3-methylphenyl)-N-(4-phenyl-2-butanyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-1-(3-methylphenyl)-N-(4-phenyl-2-butanyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-1-(3-méthylphényl)-N-(4-phényl-2-butanyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
[2-amino-1-(3-methylphenyl)pyrrolo[2,3-b]quinoxalin-3-yl]-N-(1-methyl-3-phenylpropyl)carboxamide
2-amino-1-(3-methylphenyl)-N-(4-phenylbutan-2-yl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
2-amino-1-(3-methylphenyl)-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
2-Amino-1-m-tolyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid (1-methyl-3-phenyl-propyl)-amide
847857-40-3 [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: 649.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.7±3.0 kJ/mol
    Flash Point: 346.4±31.5 °C
    Index of Refraction: 1.675
    Molar Refractivity: 134.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.36
    ACD/LogD (pH 5.5): 4.99
    ACD/BCF (pH 5.5): 3667.46
    ACD/KOC (pH 5.5): 12384.01
    ACD/LogD (pH 7.4): 4.99
    ACD/BCF (pH 7.4): 3670.40
    ACD/KOC (pH 7.4): 12393.92
    Polar Surface Area: 86 Å2
    Polarizability: 53.3±0.5 10-24cm3
    Surface Tension: 50.4±7.0 dyne/cm
    Molar Volume: 357.5±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  706.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-017  (Modified Grain method)
    Subcooled liquid VP: 1.11E-013 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):  0.007748
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.520E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -21.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7474
   Biowin2 (Non-Linear Model)     :   0.5897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8889  (months      )
   Biowin4 (Primary Survey Model) :   3.1640  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5646
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7450
 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):  1.48E-011 Pa (1.11E-013 mm Hg)
  Log Koa (Koawin est  ): 26.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+005 
       Octanol/air (Koa) model:  4.12E+013 
   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 = 231.8366 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 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    :  1.293E+007
      Log Koc:  7.112 

 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 = 3.066 (BCF = 1164)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.099E+020  hours   (4.577E+018 days)
    Half-Life from Model Lake : 1.198E+021  hours   (4.994E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       8.79e-010       1.11         1000       
   Water     6.56            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  15.7            1.3e+004     0          
     Persistence Time: 3.38e+003 hr

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