ChemSpider 2D Image | 2-[6-Chloro-3-{[2,2-difluoro-2-(1-oxido-2-pyridinyl)ethyl]amino}-2-oxo-1(2H)-pyrazinyl]-N-(2-fluorobenzyl)acetamide | C20H17ClF3N5O3

2-[6-Chloro-3-{[2,2-difluoro-2-(1-oxido-2-pyridinyl)ethyl]amino}-2-oxo-1(2H)-pyrazinyl]-N-(2-fluorobenzyl)acetamide

  • Molecular FormulaC20H17ClF3N5O3
  • Average mass467.829 Da
  • Monoisotopic mass467.097198 Da
  • ChemSpider ID571162

More details:






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

1(2H)-Pyrazineacetamide, 6-chloro-3-[[2,2-difluoro-2-(1-oxido-2-pyridinyl)ethyl]amino]-N-[(2-fluorophenyl)methyl]-2-oxo- [ACD/Index Name]
2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE
2-[6-Chlor-3-{[2,2-difluor-2-(1-oxido-2-pyridinyl)ethyl]amino}-2-oxo-1(2H)-pyrazinyl]-N-(2-fluorbenzyl)acetamid [German] [ACD/IUPAC Name]
2-[6-Chloro-3-{[2,2-difluoro-2-(1-oxido-2-pyridinyl)ethyl]amino}-2-oxo-1(2H)-pyrazinyl]-N-(2-fluorobenzyl)acetamide [ACD/IUPAC Name]
2-[6-Chloro-3-{[2,2-difluoro-2-(1-oxydo-2-pyridinyl)éthyl]amino}-2-oxo-1(2H)-pyrazinyl]-N-(2-fluorobenzyl)acétamide [French] [ACD/IUPAC Name]
2-(2-{[5-chloro-4-({[(2-fluorophenyl)methyl]carbamoyl}methyl)-3-oxo-3,4-dihydropyrazin-2-yl]amino}-1,1-difluoroethyl)pyridin-1-ium-1-olate
2-(2-{[5-chloro-4-({[(2-fluorophenyl)methyl]carbamoyl}methyl)-3-oxopyrazin-2-yl]amino}-1,1-difluoroethyl)pyridin-1-ium-1-olate
CDD
CHEMBL282837
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL282837/

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: 1.614
Molar Refractivity: 111.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -0.04
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.77
ACD/KOC (pH 5.5): 72.25
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.77
ACD/KOC (pH 7.4): 72.25
Polar Surface Area: 99 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 319.7±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-016  (Modified Grain method)
    Subcooled liquid VP: 4.87E-013 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):  33.71
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1637.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.481E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1607
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2624  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3416  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1935
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4409
 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):  6.49E-011 Pa (4.87E-013 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.62E+004 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3582 E-12 cm3/molecule-sec
      Half-Life =     0.616 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.394 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   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    :  2.85E+006
      Log Koc:  6.455 

 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 = 0.676 (BCF = 4.742)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-017 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 8.563E+013  hours   (3.568E+012 days)
    Half-Life from Model Lake : 9.341E+014  hours   (3.892E+013 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       0.000287        14.6         1000       
   Water     29.3            4.32e+003    1000       
   Soil      70.6            8.64e+003    1000       
   Sediment  0.095           3.89e+004    0          
     Persistence Time: 2.52e+003 hr




                    

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