ChemSpider 2D Image | 4-(4-Chloro-3-nitrobenzoyl)-3,4-dihydro-2(1H)-quinoxalinone | C15H10ClN3O4

4-(4-Chloro-3-nitrobenzoyl)-3,4-dihydro-2(1H)-quinoxalinone

  • Molecular FormulaC15H10ClN3O4
  • Average mass331.711 Da
  • Monoisotopic mass331.035980 Da
  • ChemSpider ID690517

More details:






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

2(1H)-Quinoxalinone, 4-(4-chloro-3-nitrobenzoyl)-3,4-dihydro- [ACD/Index Name]
4-(4-Chlor-3-nitrobenzoyl)-3,4-dihydro-2(1H)-chinoxalinon [German] [ACD/IUPAC Name]
4-(4-Chloro-3-nitrobenzoyl)-3,4-dihydro-2(1H)-quinoxalinone [ACD/IUPAC Name]
4-(4-Chloro-3-nitrobenzoyl)-3,4-dihydro-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]

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

BIM-0014708.P001 [DBID]
CBMicro_014632 [DBID]
ZINC00289494 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 594.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.5±30.1 °C
Index of Refraction: 1.665
Molar Refractivity: 81.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 47.08
ACD/KOC (pH 5.5): 548.33
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 47.08
ACD/KOC (pH 7.4): 548.33
Polar Surface Area: 95 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 64.6±3.0 dyne/cm
Molar Volume: 220.7±3.0 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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-011  (Modified Grain method)
    Subcooled liquid VP: 1.95E-009 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):  95.77
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.013E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -10.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5225
   Biowin2 (Non-Linear Model)     :   0.3009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9815  (months      )
   Biowin4 (Primary Survey Model) :   3.5063  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1256
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7040
 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):  2.6E-007 Pa (1.95E-009 mm Hg)
  Log Koa (Koawin est  ): 12.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.5 
       Octanol/air (Koa) model:  0.421 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5236 E-12 cm3/molecule-sec
      Half-Life =     1.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.477 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  816.3
      Log Koc:  2.912 

 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 = 0.680 (BCF = 4.787)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  8.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.212E+009  hours   (5.049E+007 days)
    Half-Life from Model Lake : 1.322E+010  hours   (5.508E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.00492         27           1000       
   Water     28              1.44e+003    1000       
   Soil      71.9            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.7e+003 hr




                    

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