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Search term: MF = 'C_{16}H_{10}Cl_{3}N_{3}O_{2}'
ChemSpider 2D Image | 2-(2-Oxo-1(2H)-quinoxalinyl)-N-(2,4,6-trichlorophenyl)acetamide | C16H10Cl3N3O2

2-(2-Oxo-1(2H)-quinoxalinyl)-N-(2,4,6-trichlorophenyl)acetamide

  • Molecular FormulaC16H10Cl3N3O2
  • Average mass382.629 Da
  • Monoisotopic mass380.983856 Da
  • ChemSpider ID7185124

More details:

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

1(2H)-Quinoxalineacetamide, 2-oxo-N-(2,4,6-trichlorophenyl)- [ACD/Index Name]
2-(2-Oxo-1(2H)-chinoxalinyl)-N-(2,4,6-trichlorphenyl)acetamid [German] [ACD/IUPAC Name]
2-(2-Oxo-1(2H)-quinoxalinyl)-N-(2,4,6-trichlorophenyl)acetamide [ACD/IUPAC Name]
2-(2-Oxo-1(2H)-quinoxalinyl)-N-(2,4,6-trichlorophényl)acétamide [French] [ACD/IUPAC Name]

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

ZINC07779619 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.687
Molar Refractivity: 94.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 393.30
ACD/KOC (pH 5.5): 2505.57
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 392.22
ACD/KOC (pH 7.4): 2498.64
Polar Surface Area: 62 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 247.3±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-012  (Modified Grain method)
    Subcooled liquid VP: 5.04E-010 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):  666.9
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0098 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.600E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -8.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4384
   Biowin2 (Non-Linear Model)     :   0.0436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6254  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2105  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0433
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0136
 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):  6.72E-008 Pa (5.04E-010 mm Hg)
  Log Koa (Koawin est  ): 8.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.6 
       Octanol/air (Koa) model:  0.000234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0184 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3028 E-12 cm3/molecule-sec
      Half-Life =     0.584 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.546E+004
      Log Koc:  4.189 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.614E+006  hours   (2.339E+005 days)
    Half-Life from Model Lake : 6.124E+007  hours   (2.552E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.288           14           1000       
   Water     51.4            4.32e+003    1000       
   Soil      48.2            8.64e+003    1000       
   Sediment  0.11            3.89e+004    0          
     Persistence Time: 1.24e+003 hr

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