ChemSpider 2D Image | N-(2-Chloro-6-fluorobenzyl)-N-methyl-2-quinoxalinecarboxamide | C17H13ClFN3O

N-(2-Chloro-6-fluorobenzyl)-N-methyl-2-quinoxalinecarboxamide

  • Molecular FormulaC17H13ClFN3O
  • Average mass329.756 Da
  • Monoisotopic mass329.073120 Da
  • ChemSpider ID7497010

More details:

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

2-Quinoxalinecarboxamide, N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl- [ACD/Index Name]
N-(2-Chlor-6-fluorbenzyl)-N-methyl-2-chinoxalincarboxamid [German] [ACD/IUPAC Name]
N-(2-Chloro-6-fluorobenzyl)-N-methyl-2-quinoxalinecarboxamide [ACD/IUPAC Name]
N-(2-Chloro-6-fluorobenzyl)-N-méthyl-2-quinoxalinecarboxamide [French] [ACD/IUPAC Name]

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

ZINC08075513 [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: 508.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.4±30.1 °C
Index of Refraction: 1.647
Molar Refractivity: 88.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.71
ACD/KOC (pH 5.5): 777.67
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.71
ACD/KOC (pH 7.4): 777.67
Polar Surface Area: 46 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 242.1±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-009  (Modified Grain method)
    Subcooled liquid VP: 2.94E-007 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):  15.46
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.403E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -11.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1917
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8027  (months      )
   Biowin4 (Primary Survey Model) :   3.4255  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1083
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9844
 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):  3.92E-005 Pa (2.94E-007 mm Hg)
  Log Koa (Koawin est  ): 14.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0765 
       Octanol/air (Koa) model:  236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.734 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3034 E-12 cm3/molecule-sec
      Half-Life =     0.459 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.797 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.23E+004
      Log Koc:  4.090 

 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 = 1.756 (BCF = 57.08)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.698E+010  hours   (1.124E+009 days)
    Half-Life from Model Lake : 2.944E+011  hours   (1.227E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       9.55e-007       11           1000       
   Water     9.96            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.395           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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