ChemSpider 2D Image | N-(4-Chloro-2-fluorophenyl)-2-[3-(2-oxo-1-pyrrolidinyl)phenoxy]acetamide | C18H16ClFN2O3

N-(4-Chloro-2-fluorophenyl)-2-[3-(2-oxo-1-pyrrolidinyl)phenoxy]acetamide

  • Molecular FormulaC18H16ClFN2O3
  • Average mass362.783 Da
  • Monoisotopic mass362.083344 Da
  • ChemSpider ID6498227

More details:

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

Acetamide, N-(4-chloro-2-fluorophenyl)-2-[3-(2-oxo-1-pyrrolidinyl)phenoxy]- [ACD/Index Name]
N-(4-Chlor-2-fluorphenyl)-2-[3-(2-oxo-1-pyrrolidinyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2-fluorophenyl)-2-[3-(2-oxo-1-pyrrolidinyl)phenoxy]acetamide [ACD/IUPAC Name]
N-(4-Chloro-2-fluorophényl)-2-[3-(2-oxo-1-pyrrolidinyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
N-(4-CHLORO-2-FLUOROPHENYL)-2-[3-(2-OXOPYRROLIDIN-1-YL)PHENOXY]ACETAMIDE

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

ZINC07063908 [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: 650.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 346.9±31.5 °C
Index of Refraction: 1.631
Molar Refractivity: 92.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.30
ACD/KOC (pH 5.5): 901.49
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.29
ACD/KOC (pH 7.4): 901.39
Polar Surface Area: 59 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 258.1±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-011  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  44.24
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.906 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.327E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -9.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1346
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6174  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2710
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5260
 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):  2.84E-007 Pa (2.13E-009 mm Hg)
  Log Koa (Koawin est  ): 12.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.6 
       Octanol/air (Koa) model:  0.444 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.8669 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.862 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    :  7088
      Log Koc:  3.851 

 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 = 1.165 (BCF = 14.63)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.133E+008  hours   (1.305E+007 days)
    Half-Life from Model Lake : 3.417E+009  hours   (1.424E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.00572         1.72         1000       
   Water     14.4            4.32e+003    1000       
   Soil      85.5            8.64e+003    1000       
   Sediment  0.111           3.89e+004    0          
     Persistence Time: 3.86e+003 hr

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