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

2-[{2-[(5-Chloro-2-methoxyphenyl)amino]-2-oxoethyl}(methyl)amino]-N-(2-methyl-5-nitrophenyl)acetamide

  • Molecular FormulaC19H21ClN4O5
  • Average mass420.847 Da
  • Monoisotopic mass420.120056 Da
  • ChemSpider ID1970130

More details:

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

2-[{2-[(5-Chlor-2-methoxyphenyl)amino]-2-oxoethyl}(methyl)amino]-N-(2-methyl-5-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
2-[{2-[(5-Chloro-2-methoxyphenyl)amino]-2-oxoethyl}(methyl)amino]-N-(2-methyl-5-nitrophenyl)acetamide [ACD/IUPAC Name]
2-[{2-[(5-Chloro-2-méthoxyphényl)amino]-2-oxoéthyl}(méthyl)amino]-N-(2-méthyl-5-nitrophényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl]methylamino]-N-(2-methyl-5-nitrophenyl)- [ACD/Index Name]
2-({[(5-CHLORO-2-METHOXYPHENYL)CARBAMOYL]METHYL}(METHYL)AMINO)-N-(2-METHYL-5-NITROPHENYL)ACETAMIDE

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: 1.645
Molar Refractivity: 110.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.67
ACD/KOC (pH 5.5): 804.71
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.75
ACD/KOC (pH 7.4): 835.07
Polar Surface Area: 116 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 304.3±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.1E-015  (Modified Grain method)
    Subcooled liquid VP: 5.81E-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):  16.28
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.095E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -14.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4613
   Biowin2 (Non-Linear Model)     :   0.1815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3968  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0983  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1672
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8644
 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):  7.75E-010 Pa (5.81E-012 mm Hg)
  Log Koa (Koawin est  ): 16.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E+003 
       Octanol/air (Koa) model:  2.18E+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 =  90.1451 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.424 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    :  7163
      Log Koc:  3.855 

 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 = 0.882 (BCF = 7.623)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.887E+013  hours   (1.62E+012 days)
    Half-Life from Model Lake :  4.24E+014  hours   (1.767E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       4.08e-005       2.85         1000       
   Water     22              4.32e+003    1000       
   Soil      77.9            8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 3.15e+003 hr

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