ChemSpider 2D Image | 2-[(4-Chloro-2-fluorophenyl)amino]-2-oxoethyl N-benzoylglycinate | C17H14ClFN2O4

2-[(4-Chloro-2-fluorophenyl)amino]-2-oxoethyl N-benzoylglycinate

  • Molecular FormulaC17H14ClFN2O4
  • Average mass364.755 Da
  • Monoisotopic mass364.062622 Da
  • ChemSpider ID3578673

More details:

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

2-[(4-Chlor-2-fluorphenyl)amino]-2-oxoethyl-N-benzoylglycinat [German] [ACD/IUPAC Name]
2-[(4-Chloro-2-fluorophenyl)amino]-2-oxoethyl N-benzoylglycinate [ACD/IUPAC Name]
Glycine, N-benzoyl-, 2-[(4-chloro-2-fluorophenyl)amino]-2-oxoethyl ester [ACD/Index Name]
N-Benzoylglycinate de 2-[(4-chloro-2-fluorophényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]

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

ZINC05061401 [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: 628.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 333.7±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 89.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.26
ACD/KOC (pH 5.5): 490.22
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.24
ACD/KOC (pH 7.4): 489.91
Polar Surface Area: 85 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 259.9±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-012  (Modified Grain method)
    Subcooled liquid VP: 6.6E-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):  148.3
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  312.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.515E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -11.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3041
   Biowin2 (Non-Linear Model)     :   0.0306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8334  (months      )
   Biowin4 (Primary Survey Model) :   3.8143  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4121
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0234
 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):  8.8E-008 Pa (6.6E-010 mm Hg)
  Log Koa (Koawin est  ): 12.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.1 
       Octanol/air (Koa) model:  1.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8090 E-12 cm3/molecule-sec
      Half-Life =     0.990 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.874 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  572
      Log Koc:  2.757 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.148E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.584  days   
  Kb Half-Life at pH 7:     155.841  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.681 (BCF = 4.796)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.948E+009  hours   (2.478E+008 days)
    Half-Life from Model Lake : 6.489E+010  hours   (2.704E+009 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       0.00325         23.7         1000       
   Water     28              1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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