Found 105 results

Search term: MF = 'C_{28}H_{23}N_{7}O'
ChemSpider 2D Image | 2-Amino-N-(3,5-dimethylphenyl)-1-[(E)-(1H-indol-3-ylmethylene)amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C28H23N7O

2-Amino-N-(3,5-dimethylphenyl)-1-[(E)-(1H-indol-3-ylmethylene)amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

  • Molecular FormulaC28H23N7O
  • Average mass473.529 Da
  • Monoisotopic mass473.196411 Da
  • ChemSpider ID20522668

  • 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-N-(3,5-dimethylphenyl)-1-[[(1E)-1H-indol-3-ylmethylene]amino]- [ACD/Index Name]
2-Amino-N-(3,5-dimethylphenyl)-1-[(E)-(1H-indol-3-ylmethylen)amino]-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-N-(3,5-dimethylphenyl)-1-[(E)-(1H-indol-3-ylmethylene)amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-N-(3,5-diméthylphényl)-1-[(E)-(1H-indol-3-ylméthylène)amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
(E)-1-(((1H-indol-3-yl)methylene)amino)-2-amino-N-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
[1-((1E)-2-indol-3-yl-1-azavinyl)-2-aminopyrrolo[2,3-b]quinoxalin-3-yl]-N-(3,5-dimethylphenyl)carboxamide
2-Amino-1-[(1H-indol-3-ylmethylene)-amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid (3,5-dimethyl-phenyl)-amide
2-amino-N-(3,5-dimethylphenyl)-1-{[(E)-1H-indol-3-ylmethylidene]amino}-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
585560-74-3 [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: 1.751
    Molar Refractivity: 137.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 997.71
    ACD/KOC (pH 5.5): 4863.21
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1008.53
    ACD/KOC (pH 7.4): 4915.97
    Polar Surface Area: 114 Å2
    Polarizability: 54.7±0.5 10-24cm3
    Surface Tension: 58.9±7.0 dyne/cm
    Molar Volume: 338.3±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  782.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  344.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-019  (Modified Grain method)
    Subcooled liquid VP: 9.54E-016 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):  0.06481
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.086E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -23.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6078
   Biowin2 (Non-Linear Model)     :   0.1447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8138  (months      )
   Biowin4 (Primary Survey Model) :   3.1245  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5559
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8652
 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):  1.27E-013 Pa (9.54E-016 mm Hg)
  Log Koa (Koawin est  ): 27.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E+007 
       Octanol/air (Koa) model:  4.85E+014 
   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 = 286.8334 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.849 Min
   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    :  9.391E+006
      Log Koc:  6.973 

 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 = 2.097 (BCF = 125.1)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.413E+022  hours   (1.005E+021 days)
    Half-Life from Model Lake : 2.632E+023  hours   (1.097E+022 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       7.2e-010        0.895        1000       
   Water     8.98            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.07            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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