ChemSpider 2D Image | 2-Amino-1-[(2-furylmethylene)amino]-N-(4-methoxybenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C24H20N6O3

2-Amino-1-[(2-furylmethylene)amino]-N-(4-methoxybenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

  • Molecular FormulaC24H20N6O3
  • Average mass440.454 Da
  • Monoisotopic mass440.159698 Da
  • ChemSpider ID1451450

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxamide, 2-amino-1-[(2-furanylmethylene)amino]-N-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
2-Amino-1-[(2-furylmethylen)amino]-N-(4-methoxybenzyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-1-[(2-furylmethylene)amino]-N-(4-methoxybenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-1-[(2-furylméthylène)amino]-N-(4-méthoxybenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
2-amino-1-[(E)-[(furan-2-yl)methylidene]amino]-N-[(4-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
835911-86-9 [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: 1.711
Molar Refractivity: 121.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 66.97
ACD/KOC (pH 5.5): 703.17
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.79
ACD/KOC (pH 7.4): 711.76
Polar Surface Area: 121 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 311.8±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-016  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  3.573
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.520E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -21.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6462
   Biowin2 (Non-Linear Model)     :   0.4469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9785  (months      )
   Biowin4 (Primary Survey Model) :   3.3864  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4087
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9351
 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):  3.63E-011 Pa (2.72E-013 mm Hg)
  Log Koa (Koawin est  ): 23.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E+004 
       Octanol/air (Koa) model:  8.3E+010 
   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 = 334.3826 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.031 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.864E+006
      Log Koc:  6.270 

 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 = 0.716 (BCF = 5.198)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  5E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.458E+020  hours   (1.024E+019 days)
    Half-Life from Model Lake : 2.681E+021  hours   (1.117E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       2.93e-010       0.768        1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.75e+003 hr

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