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

Molecular FormulaC₂₈H₂₇N₇O
Average mass477.560 Da
Monoisotopic mass477.227722 Da
ChemSpider ID20522856

- Double-bond stereo

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Names and Synonyms

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxamide, 2-amino-N-[2-(1-cyclohexen-1-yl)ethyl]-1-[[(1E)-1H-indol-3-ylmethylene]amino]- [ACD/Index Name]

2-Amino-N-[2-(1-cyclohexen-1-yl)ethyl]-1-[(E)-(1H-indol-3-ylmethylen)amino]-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]

2-Amino-N-[2-(1-cyclohexen-1-yl)ethyl]-1-[(E)-(1H-indol-3-ylmethylene)amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]

2-Amino-N-[2-(1-cyclohexén-1-yl)éthyl]-1-[(E)-(1H-indol-3-ylméthylène)amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]

2-Amino-N-[2-(cyclohex-1-en-1-yl)ethyl]-1-{[(E)-1H-indol-3-ylmethylene]amino}-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

(E)-1-(((1H-indol-3-yl)methylene)amino)-2-amino-N-(2-(cyclohex-1-en-1-yl)ethyl)-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-(2-cyclohex-1-enylethyl)carboxamide

2-Amino-1-[(1H-indol-3-ylmethylene)-amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid (2-cyclohex-1-enyl-ethyl)-amide

2-amino-N-[2-(cyclohex-1-en-1-yl)ethyl]-1-{[(E)-1H-indol-3-ylmethylidene]amino}-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

578699-35-1 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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:	1.748
Molar Refractivity:	138.3±0.5 cm³
#H bond acceptors:	8
#H bond donors:	4
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	4.68
ACD/LogD (pH 5.5):	4.43
ACD/BCF (pH 5.5):	1352.91
ACD/KOC (pH 5.5):	6008.68
ACD/LogD (pH 7.4):	4.44
ACD/BCF (pH 7.4):	1398.89
ACD/KOC (pH 7.4):	6212.90
Polar Surface Area:	114 Å²
Polarizability:	54.8±0.5 10^-24cm³
Surface Tension:	61.5±7.0 dyne/cm
Molar Volume:	340.1±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  777.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  342.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-019  (Modified Grain method)
    Subcooled liquid VP: 1.34E-015 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):  0.0355
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.841E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -22.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4966
   Biowin2 (Non-Linear Model)     :   0.0479
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9546  (months      )
   Biowin4 (Primary Survey Model) :   3.2558  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4916
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3370
 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):  1.79E-013 Pa (1.34E-015 mm Hg)
  Log Koa (Koawin est  ): 26.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+007 
       Octanol/air (Koa) model:  8.51E+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 = 305.3227 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.223 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   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    :  5.475E+007
      Log Koc:  7.738 

 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 = 2.310 (BCF = 204)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.229E+021  hours   (9.288E+019 days)
    Half-Life from Model Lake : 2.432E+022  hours   (1.013E+021 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       5.35e-009       0.363        1000       
   Water     8.6             1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.07            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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

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