ChemSpider 2D Image | 4-({[{2-[(4-Chlorophenyl)amino]-2-oxoethyl}(methyl)amino]acetyl}amino)benzamide | C18H19ClN4O3

4-({[{2-[(4-Chlorophenyl)amino]-2-oxoethyl}(methyl)amino]acetyl}amino)benzamide

  • Molecular FormulaC18H19ClN4O3
  • Average mass374.822 Da
  • Monoisotopic mass374.114563 Da
  • ChemSpider ID1820640

More details:

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

4-({[{2-[(4-Chlorophenyl)amino]-2-oxoethyl}(methyl)amino]acetyl}amino)benzamide [ACD/IUPAC Name]
4-({[{2-[(4-Chlorphenyl)amino]-2-oxoethyl}(methyl)amino]acetyl}amino)benzamid [German] [ACD/IUPAC Name]
4-({2-[{2-[(4-Chlorophényl)amino]-2-oxoéthyl}(méthyl)amino]acétyl}amino)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[[2-[[2-[(4-chlorophenyl)amino]-2-oxoethyl]methylamino]acetyl]amino]- [ACD/Index Name]
4-[2-({[(4-CHLOROPHENYL)CARBAMOYL]METHYL}(METHYL)AMINO)ACETAMIDO]BENZAMIDE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 682.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 366.6±31.5 °C
Index of Refraction: 1.670
Molar Refractivity: 101.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.48
ACD/KOC (pH 5.5): 83.98
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.64
ACD/KOC (pH 7.4): 87.79
Polar Surface Area: 105 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 270.9±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-015  (Modified Grain method)
    Subcooled liquid VP: 1.66E-012 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):  976.8
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3141.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.997E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -17.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8119
   Biowin2 (Non-Linear Model)     :   0.8208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7468  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4699  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0632
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1357
 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):  2.21E-010 Pa (1.66E-012 mm Hg)
  Log Koa (Koawin est  ): 18.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+004 
       Octanol/air (Koa) model:  7.01E+005 
   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 =  97.2382 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.320 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    :  1611
      Log Koc:  3.207 

 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: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.299E+016  hours   (9.58E+014 days)
    Half-Life from Model Lake : 2.508E+017  hours   (1.045E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.68e-007       2.64         1000       
   Water     49.8            4.32e+003    1000       
   Soil      50.1            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.62e+003 hr

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