ChemSpider 2D Image | 3-(2-Amino-5-bromophenyl)-2(1H)-quinoxalinone | C14H10BrN3O

3-(2-Amino-5-bromophenyl)-2(1H)-quinoxalinone

  • Molecular FormulaC14H10BrN3O
  • Average mass316.153 Da
  • Monoisotopic mass315.000702 Da
  • ChemSpider ID659949

More details:

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

2(1H)-Quinoxalinone, 3-(2-amino-5-bromophenyl)- [ACD/Index Name]
3-(2-Amino-5-bromophenyl)-2(1H)-quinoxalinone [ACD/IUPAC Name]
3-(2-Amino-5-bromophényl)-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]
3-(2-Amino-5-bromphenyl)-2(1H)-chinoxalinon [German] [ACD/IUPAC Name]
3-(2-Amino-5-bromo-phenyl)-1H-quinoxalin-2-one
3-(2-AMINO-5-BROMOPHENYL)-1H-QUINOXALIN-2-ONE
3-(2-amino-5-bromophenyl)quinoxalin-2(1H)-one

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

BAS 01370986 [DBID]
ChemDiv3_012588 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.738
Molar Refractivity: 75.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.75
ACD/KOC (pH 5.5): 756.01
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.14
ACD/KOC (pH 7.4): 749.76
Polar Surface Area: 67 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 60.8±7.0 dyne/cm
Molar Volume: 188.5±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-010  (Modified Grain method)
    Subcooled liquid VP: 3.22E-008 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):  98.15
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.428E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -11.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4631
   Biowin2 (Non-Linear Model)     :   0.0851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1753  (months      )
   Biowin4 (Primary Survey Model) :   3.3351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0352
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6776
 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):  4.29E-006 Pa (3.22E-008 mm Hg)
  Log Koa (Koawin est  ): 13.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.699 
       Octanol/air (Koa) model:  12.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.6342 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7931
      Log Koc:  3.899 

 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 = 1.105 (BCF = 12.75)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.915E+009  hours   (4.131E+008 days)
    Half-Life from Model Lake : 1.082E+011  hours   (4.507E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       2.53e-005       5.07         1000       
   Water     16.8            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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