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ChemSpider 2D Image | Benzyl 1-allyl-2-amino-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate | C21H18N4O2

Benzyl 1-allyl-2-amino-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate

  • Molecular FormulaC21H18N4O2
  • Average mass358.393 Da
  • Monoisotopic mass358.142975 Da
  • ChemSpider ID1515060

More details:

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

1-Allyl-2-amino-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate de benzyle [French] [ACD/IUPAC Name]
1H-Pyrrolo[2,3-b]quinoxaline-3-carboxylic acid, 2-amino-1-(2-propen-1-yl)-, phenylmethyl ester [ACD/Index Name]
Benzyl 1-allyl-2-amino-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate [ACD/IUPAC Name]
Benzyl-1-allyl-2-amino-1H-pyrrolo[2,3-b]chinoxalin-3-carboxylat [German] [ACD/IUPAC Name]
586990-87-6 [RN]
benzyl 2-amino-1-(prop-2-en-1-yl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
benzyl 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate
phenylmethyl 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate

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

ZINC02396450 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 593.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 313.0±30.1 °C
    Index of Refraction: 1.669
    Molar Refractivity: 103.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.19
    ACD/LogD (pH 5.5): 4.65
    ACD/BCF (pH 5.5): 2017.11
    ACD/KOC (pH 5.5): 8067.62
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2023.19
    ACD/KOC (pH 7.4): 8091.95
    Polar Surface Area: 83 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 52.6±7.0 dyne/cm
    Molar Volume: 276.4±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-011  (Modified Grain method)
    Subcooled liquid VP: 2.64E-009 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):  0.7959
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.443 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.480E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -14.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6454
   Biowin2 (Non-Linear Model)     :   0.8689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0818
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1125
 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):  3.52E-007 Pa (2.64E-009 mm Hg)
  Log Koa (Koawin est  ): 17.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52 
       Octanol/air (Koa) model:  3.94E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.3988 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.941 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.294E+005
      Log Koc:  5.361 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.762 (BCF = 57.78)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.599E+012  hours   (1.916E+011 days)
    Half-Life from Model Lake : 5.017E+013  hours   (2.091E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       9.35e-007       1.74         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.438           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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