ChemSpider 2D Image | 2-{[N-(2-Acetyl-5-chloro-4-fluorophenyl)glycyl]amino}benzoic acid | C17H14ClFN2O4

2-{[N-(2-Acetyl-5-chloro-4-fluorophenyl)glycyl]amino}benzoic acid

  • Molecular FormulaC17H14ClFN2O4
  • Average mass364.755 Da
  • Monoisotopic mass364.062622 Da
  • ChemSpider ID17348782

More details:






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

2-{[N-(2-Acetyl-5-chlor-4-fluorphenyl)glycyl]amino}benzoesäure [German] [ACD/IUPAC Name]
2-{[N-(2-Acetyl-5-chloro-4-fluorophenyl)glycyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 2-{[N-(2-acétyl-5-chloro-4-fluorophényl)glycyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[2-[(2-acetyl-5-chloro-4-fluorophenyl)amino]acetyl]amino]- [ACD/Index Name]
2-{2-[(2-acetyl-5-chloro-4-fluorophenyl)amino]acetamido}benzoic acid
452

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 665.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 356.0±31.5 °C
Index of Refraction: 1.665
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 18.90
ACD/KOC (pH 5.5): 77.60
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 1.53
ACD/KOC (pH 7.4): 6.28
Polar Surface Area: 96 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 246.6±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-012  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  0.6938
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  378.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.438E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -17.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2584
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6558  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2133
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1644
 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):  1.35E-007 Pa (1.01E-009 mm Hg)
  Log Koa (Koawin est  ): 21.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.3 
       Octanol/air (Koa) model:  8.99E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9675 E-12 cm3/molecule-sec
      Half-Life =     0.510 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.121 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    :  151.8
      Log Koc:  2.181 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.06E+015  hours   (2.108E+014 days)
    Half-Life from Model Lake :  5.52E+016  hours   (2.3E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       4.88e-010       12.2         1000       
   Water     3.55            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  5.68            3.89e+004    0          
     Persistence Time: 8.61e+003 hr




                    

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