ChemSpider 2D Image | 2-[(6E)-3-Chloro-6-{[2,2-difluoro-2-(1-oxido-2-pyridinyl)ethyl]imino}-1-hydroxy-1,6-dihydro-2-pyridinyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide | C22H20Cl2F2N4O3

2-[(6E)-3-Chloro-6-{[2,2-difluoro-2-(1-oxido-2-pyridinyl)ethyl]imino}-1-hydroxy-1,6-dihydro-2-pyridinyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide

  • Molecular FormulaC22H20Cl2F2N4O3
  • Average mass497.322 Da
  • Monoisotopic mass496.088043 Da
  • ChemSpider ID3571991

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-[(6E)-3-Chlor-6-{[2,2-difluor-2-(1-oxido-2-pyridinyl)ethyl]imino}-1-hydroxy-1,6-dihydro-2-pyridinyl]-N-[(1R)-1-(3-chlorphenyl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-[(6E)-3-Chloro-6-{[2,2-difluoro-2-(1-oxido-2-pyridinyl)ethyl]imino}-1-hydroxy-1,6-dihydro-2-pyridinyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide [ACD/IUPAC Name]
2-[(6E)-3-Chloro-6-{[2,2-difluoro-2-(1-oxydo-2-pyridinyl)éthyl]imino}-1-hydroxy-1,6-dihydro-2-pyridinyl]-N-[(1R)-1-(3-chlorophényl)éthyl]acétamide [French] [ACD/IUPAC Name]
2-Pyridineacetamide, 3-chloro-N-[(1R)-1-(3-chlorophenyl)ethyl]-6-[[2,2-difluoro-2-(1-oxido-2-pyridinyl)ethyl]imino]-1,6-dihydro-1-hydroxy-, (6E)- [ACD/Index Name]
L17

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.609
Molar Refractivity: 122.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): -0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.60
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.60
Polar Surface Area: 90 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 352.6±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-019  (Modified Grain method)
    Subcooled liquid VP: 4.83E-016 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):  0.07208
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0474 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]:  4.239E-018 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)         :   0.2427
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4518  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9148  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3665
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3879
 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):  6.44E-014 Pa (4.83E-016 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E+007 
       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 =  45.8079 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.802 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.752895 E-17 cm3/molecule-sec
      Half-Life =     1.522 Days (at 7E11 mol/cm3)
      Half-Life =     36.531 Hrs
   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    :  5.294E+007
      Log Koc:  7.724 

 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 = 2.914 (BCF = 819.6)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-018 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.083E+014  hours   (1.285E+013 days)
    Half-Life from Model Lake : 3.363E+015  hours   (1.401E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.0146          4.86         1000       
   Water     4.02            4.32e+003    1000       
   Soil      86.3            8.64e+003    1000       
   Sediment  9.62            3.89e+004    0          
     Persistence Time: 7.05e+003 hr

Click to predict properties on the Chemicalize site


Advertisement