ChemSpider 2D Image | 9-chloro-6-methylindolo[3,2-b]quinoxaline | C15H10ClN3

9-chloro-6-methylindolo[3,2-b]quinoxaline

  • Molecular FormulaC15H10ClN3
  • Average mass267.713 Da
  • Monoisotopic mass267.056335 Da
  • ChemSpider ID2407681

More details:

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

6H-Indolo[2,3-b]quinoxaline, 9-chloro-6-methyl- [ACD/Index Name]
9-Chlor-6-methyl-6H-indolo[2,3-b]chinoxalin [German] [ACD/IUPAC Name]
9-Chloro-6-methyl-6H-indolo[2,3-b]quinoxaline [ACD/IUPAC Name]
9-Chloro-6-méthyl-6H-indolo[2,3-b]quinoxaline [French] [ACD/IUPAC Name]
9-chloro-6-methylindolo[3,2-b]quinoxaline
2-chloro-5-methylindolo[2,3-b]quinoxaline
477512-78-0 [RN]
9-chloro-6-methyl-indolo[3,2-b]quinoxaline
AC1MKDV6
AGN-PC-0KPX9F
More...

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

A3947/0168097 [DBID]
BAS 07247323 [DBID]
MLS000114502 [DBID]
SMR000091878 [DBID]
ZINC02668013 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 489.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.6±28.7 °C
Index of Refraction: 1.738
Molar Refractivity: 76.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1507.01
ACD/KOC (pH 5.5): 6553.63
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1507.14
ACD/KOC (pH 7.4): 6554.20
Polar Surface Area: 31 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 188.7±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-007  (Modified Grain method)
    Subcooled liquid VP: 3.88E-006 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):  0.2256
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.811E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -8.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2324
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1461  (months      )
   Biowin4 (Primary Survey Model) :   3.0081  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1050
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3886
 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):  0.000517 Pa (3.88E-006 mm Hg)
  Log Koa (Koawin est  ): 12.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0058 
       Octanol/air (Koa) model:  0.766 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.173 
       Mackay model           :  0.317 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7556 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4665
      Log Koc:  3.669 

 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 = 2.736 (BCF = 545)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.239E+006  hours   (1.766E+005 days)
    Half-Life from Model Lake : 4.624E+007  hours   (1.927E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.00126         4.96         1000       
   Water     7.8             1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  7.02            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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