ChemSpider 2D Image | 3-Amino-7-chloro-2-quinoxalinecarbonitrile | C9H5ClN4

3-Amino-7-chloro-2-quinoxalinecarbonitrile

  • Molecular FormulaC9H5ClN4
  • Average mass204.616 Da
  • Monoisotopic mass204.020279 Da
  • ChemSpider ID419245

More details:






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

2-Quinoxalinecarbonitrile, 3-amino-7-chloro- [ACD/Index Name]
3-Amino-7-chlor-2-chinoxalincarbonitril [German] [ACD/IUPAC Name]
3-Amino-7-chloro-2-quinoxalinecarbonitrile [ACD/IUPAC Name]
3-Amino-7-chloro-2-quinoxalinecarbonitrile [French] [ACD/IUPAC Name]
215801-32-4 [RN]
3-Amino-6(7)-chloro-2-quinoxalinecarbonitrile
MFCD24636174

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

AIDS089024 [DBID]
AIDS-089024 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 413.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 203.9±28.7 °C
Index of Refraction: 1.716
Molar Refractivity: 52.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 12.97
ACD/KOC (pH 5.5): 217.91
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 12.97
ACD/KOC (pH 7.4): 217.91
Polar Surface Area: 76 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 89.6±5.0 dyne/cm
Molar Volume: 134.6±5.0 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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-006  (Modified Grain method)
    Subcooled liquid VP: 3.1E-005 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):  222.5
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17376 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.900E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -10.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5410
   Biowin2 (Non-Linear Model)     :   0.6952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3231  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2136  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0482
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1303
 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):  0.00413 Pa (3.1E-005 mm Hg)
  Log Koa (Koawin est  ): 12.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000726 
       Octanol/air (Koa) model:  1.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0255 
       Mackay model           :  0.0549 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3105 E-12 cm3/molecule-sec
      Half-Life =     8.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    97.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0402 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  316.3
      Log Koc:  2.500 

 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 = 1.108 (BCF = 12.82)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.162E+009  hours   (4.84E+007 days)
    Half-Life from Model Lake : 1.267E+010  hours   (5.28E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       6.39e-006       196          1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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