ChemSpider 2D Image | 1-Benzyl-6,7-dichloro-3-methyl-1H-pyrrolo[2,3-b]quinoxaline | C18H13Cl2N3

1-Benzyl-6,7-dichloro-3-methyl-1H-pyrrolo[2,3-b]quinoxaline

  • Molecular FormulaC18H13Cl2N3
  • Average mass342.222 Da
  • Monoisotopic mass341.048645 Da
  • ChemSpider ID8982520

More details:

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

1-Benzyl-6,7-dichlor-3-methyl-1H-pyrrolo[2,3-b]chinoxalin [German] [ACD/IUPAC Name]
1-Benzyl-6,7-dichloro-3-methyl-1H-pyrrolo[2,3-b]quinoxaline [ACD/IUPAC Name]
1-Benzyl-6,7-dichloro-3-méthyl-1H-pyrrolo[2,3-b]quinoxaline [French] [ACD/IUPAC Name]
1H-Pyrrolo[2,3-b]quinoxaline, 6,7-dichloro-3-methyl-1-(phenylmethyl)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 553.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 288.4±30.1 °C
Index of Refraction: 1.692
Molar Refractivity: 94.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 5.81
ACD/BCF (pH 5.5): 15330.92
ACD/KOC (pH 5.5): 34483.81
ACD/LogD (pH 7.4): 5.81
ACD/BCF (pH 7.4): 15331.18
ACD/KOC (pH 7.4): 34484.38
Polar Surface Area: 31 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 246.3±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-009  (Modified Grain method)
    Subcooled liquid VP: 1.2E-007 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):  0.01694
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24839 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.439E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -8.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4025
   Biowin2 (Non-Linear Model)     :   0.0291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9768  (months      )
   Biowin4 (Primary Survey Model) :   2.9597  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2421
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8928
 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):  1.6E-005 Pa (1.2E-007 mm Hg)
  Log Koa (Koawin est  ): 13.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  22.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.871 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6121 E-12 cm3/molecule-sec
      Half-Life =     0.519 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.227 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.698E+005
      Log Koc:  5.568 

 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 = 3.357 (BCF = 2277)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.215E+007  hours   (9.229E+005 days)
    Half-Life from Model Lake : 2.416E+008  hours   (1.007E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.00184         12.5         1000       
   Water     5.05            1.44e+003    1000       
   Soil      67.6            2.88e+003    1000       
   Sediment  27.4            1.3e+004     0          
     Persistence Time: 3.87e+003 hr

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