ChemSpider 2D Image | 2-Amino-N-sec-butyl-1-[(E)-(4-isopropylbenzylidene)amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C25H28N6O

2-Amino-N-sec-butyl-1-[(E)-(4-isopropylbenzylidene)amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

  • Molecular FormulaC25H28N6O
  • Average mass428.529 Da
  • Monoisotopic mass428.232452 Da
  • ChemSpider ID7909742

  • 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)-[4-(1-methylethyl)phenyl]methylene]amino]-N-(1-methylpropyl)- [ACD/Index Name]
2-Amino-N-sec-butyl-1-[(E)-(4-isopropylbenzyliden)amino]-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-N-sec-butyl-1-[(E)-(4-isopropylbenzylidene)amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-N-sec-butyl-1-[(E)-(4-isopropylbenzylidène)amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
2-amino-N-(butan-2-yl)-1-({(E)-[4-(propan-2-yl)phenyl]methylidene}amino)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
2-amino-N-butan-2-yl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
578697-80-0 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.660
    Molar Refractivity: 125.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 420.06
    ACD/KOC (pH 5.5): 2598.03
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 436.23
    ACD/KOC (pH 7.4): 2698.05
    Polar Surface Area: 98 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 340.9±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-015  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  0.1508
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.328 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.899E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -18.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5746
   Biowin2 (Non-Linear Model)     :   0.1525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9881  (months      )
   Biowin4 (Primary Survey Model) :   3.2580  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5472
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2795
 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):  2.59E-010 Pa (1.94E-012 mm Hg)
  Log Koa (Koawin est  ): 22.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E+004 
       Octanol/air (Koa) model:  4.37E+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 = 226.5481 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 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    :  3.267E+006
      Log Koc:  6.514 

 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 = 2.023 (BCF = 105.4)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.541E+017  hours   (1.059E+016 days)
    Half-Life from Model Lake : 2.772E+018  hours   (1.155E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       2.2e-008        1.13         1000       
   Water     9.13            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.869           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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