ChemSpider 2D Image | Benzyl 2-amino-1-(4-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate | C25H20N4O2

Benzyl 2-amino-1-(4-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate

  • Molecular FormulaC25H20N4O2
  • Average mass408.452 Da
  • Monoisotopic mass408.158630 Da
  • ChemSpider ID2961592

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxylic acid, 2-amino-1-(4-methylphenyl)-, phenylmethyl ester [ACD/Index Name]
2-Amino-1-(4-méthylphényl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate de benzyle [French] [ACD/IUPAC Name]
Benzyl 2-amino-1-(4-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate [ACD/IUPAC Name]
Benzyl-2-amino-1-(4-methylphenyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxylat [German] [ACD/IUPAC Name]
2-Amino-1-p-tolyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid benzyl ester
840496-93-7 [RN]
AC1MVDJH
AGN-PC-0KZ9V5
AKOS005643847
benzyl 2-amino-1-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05100507 [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: 579.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.4±30.1 °C
    Index of Refraction: 1.688
    Molar Refractivity: 119.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.58
    ACD/LogD (pH 5.5): 4.84
    ACD/BCF (pH 5.5): 2784.56
    ACD/KOC (pH 5.5): 10167.68
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2787.47
    ACD/KOC (pH 7.4): 10178.29
    Polar Surface Area: 83 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 53.4±7.0 dyne/cm
    Molar Volume: 312.1±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-013  (Modified Grain method)
    Subcooled liquid VP: 4.35E-011 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):  0.06443
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5987 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 :   3.45E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.842E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -17.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6763
   Biowin2 (Non-Linear Model)     :   0.8529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2489  (months      )
   Biowin4 (Primary Survey Model) :   3.3154  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2244
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6714
 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):  5.8E-009 Pa (4.35E-011 mm Hg)
  Log Koa (Koawin est  ): 21.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  517 
       Octanol/air (Koa) model:  2.3E+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 = 113.4532 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.131 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    :  2.432E+006
      Log Koc:  6.386 

 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 = 2.469 (BCF = 294.3)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.43E+016  hours   (1.429E+015 days)
    Half-Life from Model Lake : 3.742E+017  hours   (1.559E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       5.93e-009       2.26         1000       
   Water     8.33            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.34            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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