ChemSpider 2D Image | 2-[(5-Chloro-2-methylphenyl)amino]-2-oxoethyl N-(4-chlorobenzoyl)leucinate | C22H24Cl2N2O4

2-[(5-Chloro-2-methylphenyl)amino]-2-oxoethyl N-(4-chlorobenzoyl)leucinate

  • Molecular FormulaC22H24Cl2N2O4
  • Average mass451.343 Da
  • Monoisotopic mass450.111328 Da
  • ChemSpider ID2672635

More details:

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

2-[(5-Chlor-2-methylphenyl)amino]-2-oxoethyl-N-(4-chlorbenzoyl)leucinat [German] [ACD/IUPAC Name]
2-[(5-Chloro-2-methylphenyl)amino]-2-oxoethyl N-(4-chlorobenzoyl)leucinate [ACD/IUPAC Name]
Leucine, N-(4-chlorobenzoyl)-, 2-[(5-chloro-2-methylphenyl)amino]-2-oxoethyl ester [ACD/Index Name]
N-(4-Chlorobenzoyl)leucinate de 2-[(5-chloro-2-méthylphényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 641.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 341.8±31.5 °C
Index of Refraction: 1.587
Molar Refractivity: 117.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4530.46
ACD/KOC (pH 5.5): 14409.83
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4530.32
ACD/KOC (pH 7.4): 14409.39
Polar Surface Area: 85 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 350.7±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-014  (Modified Grain method)
    Subcooled liquid VP: 1.3E-011 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):  0.1716
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.444E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -10.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8170
   Biowin2 (Non-Linear Model)     :   0.9314
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7455  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4372  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0760
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4110
 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):  1.73E-009 Pa (1.3E-011 mm Hg)
  Log Koa (Koawin est  ): 15.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+003 
       Octanol/air (Koa) model:  585 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8811 E-12 cm3/molecule-sec
      Half-Life =     0.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8439
      Log Koc:  3.926 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.987E-005  L/mol-sec
  Kb Half-Life at pH 8:     274.974  years  
  Kb Half-Life at pH 7:    2749.743  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.844 (BCF = 697.6)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.041E+009  hours   (1.267E+008 days)
    Half-Life from Model Lake : 3.318E+010  hours   (1.382E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.0317          9.92         1000       
   Water     4.24            4.32e+003    1000       
   Soil      87.5            8.64e+003    1000       
   Sediment  8.21            3.89e+004    0          
     Persistence Time: 6.77e+003 hr

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