ChemSpider 2D Image | N-(2-Chloro-5-nitrophenyl)-N~2~-{2-[(3-methoxyphenyl)amino]-2-oxoethyl}-N~2~-methylalaninamide | C19H21ClN4O5

N-(2-Chloro-5-nitrophenyl)-N2-{2-[(3-methoxyphenyl)amino]-2-oxoethyl}-N2-methylalaninamide

  • Molecular FormulaC19H21ClN4O5
  • Average mass420.847 Da
  • Monoisotopic mass420.120056 Da
  • ChemSpider ID4146417

More details:

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

N-(2-Chlor-5-nitrophenyl)-N2-{2-[(3-methoxyphenyl)amino]-2-oxoethyl}-N2-methylalaninamid [German] [ACD/IUPAC Name]
N-(2-Chloro-5-nitrophenyl)-N2-{2-[(3-methoxyphenyl)amino]-2-oxoethyl}-N2-methylalaninamide [ACD/IUPAC Name]
N-(2-Chloro-5-nitrophényl)-N2-{2-[(3-méthoxyphényl)amino]-2-oxoéthyl}-N2-méthylalaninamide [French] [ACD/IUPAC Name]
Propanamide, N-(2-chloro-5-nitrophenyl)-2-[[2-[(3-methoxyphenyl)amino]-2-oxoethyl]methylamino]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 645.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 344.4±31.5 °C
Index of Refraction: 1.641
Molar Refractivity: 110.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 62.83
ACD/KOC (pH 5.5): 660.07
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.59
ACD/KOC (pH 7.4): 710.11
Polar Surface Area: 116 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 304.9±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-014  (Modified Grain method)
    Subcooled liquid VP: 8.88E-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):  6.938
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.061 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.221E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -14.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4067
   Biowin2 (Non-Linear Model)     :   0.1107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4716  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1668  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3002
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8594
 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):  1.18E-009 Pa (8.88E-012 mm Hg)
  Log Koa (Koawin est  ): 17.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+003 
       Octanol/air (Koa) model:  4.99E+004 
   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 = 225.9245 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 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    :  7313
      Log Koc:  3.864 

 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 = 1.216 (BCF = 16.45)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.229E+013  hours   (1.345E+012 days)
    Half-Life from Model Lake : 3.522E+014  hours   (1.468E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       2.12e-005       1.14         1000       
   Water     12.4            4.32e+003    1000       
   Soil      87.5            8.64e+003    1000       
   Sediment  0.11            3.89e+004    0          
     Persistence Time: 4.66e+003 hr

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