ChemSpider 2D Image | 2-Amino-1-{(E)-[4-(dimethylamino)benzylidene]amino}-N-(3-isopropoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C26H31N7O2

2-Amino-1-{(E)-[4-(dimethylamino)benzylidene]amino}-N-(3-isopropoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

  • Molecular FormulaC26H31N7O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5275644

  • 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-(dimethylamino)phenyl]methylene]amino]-N-[3-(1-methylethoxy)propyl]- [ACD/Index Name]
2-Amino-1-{(E)-[4-(dimethylamino)benzyliden]amino}-N-(3-isopropoxypropyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-1-{(E)-[4-(dimethylamino)benzylidene]amino}-N-(3-isopropoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-1-{(E)-[4-(diméthylamino)benzylidène]amino}-N-(3-isopropoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
(1-{(1E)-2-[4-(dimethylamino)phenyl]-1-azavinyl}-2-aminopyrrolo[2,3-b]quinoxalin-3-yl)-N-[3-(methylethoxy)propyl]carboxamide
2-amino-1-({(E)-[4-(dimethylamino)phenyl]methylidene}amino)-N-[3-(propan-2-yloxy)propyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
2-Amino-1-[(4-dimethylamino-benzylidene)-amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid (3-isopropoxy-propyl)-amide
2-amino-1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
843617-35-6 [RN]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-016  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  1.659
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.165 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.869E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -22.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0541
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7000  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9638  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6560
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4782
 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):  1.97E-011 Pa (1.48E-013 mm Hg)
  Log Koa (Koawin est  ): 24.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+005 
       Octanol/air (Koa) model:  9.46E+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 = 437.8770 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.587 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    :  1.004E+005
      Log Koc:  5.002 

 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 = 0.827 (BCF = 6.718)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.103E+021  hours   (8.76E+019 days)
    Half-Life from Model Lake : 2.294E+022  hours   (9.557E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       3.98e-011       0.586        1000       
   Water     23.9            4.32e+003    1000       
   Soil      76              8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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