ChemSpider 2D Image | 2-(Ethyl{2-[(4-methyl-3-nitrophenyl)amino]-2-oxoethyl}amino)-N-(2-methyl-2-propanyl)acetamide | C17H26N4O4

2-(Ethyl{2-[(4-methyl-3-nitrophenyl)amino]-2-oxoethyl}amino)-N-(2-methyl-2-propanyl)acetamide

  • Molecular FormulaC17H26N4O4
  • Average mass350.413 Da
  • Monoisotopic mass350.195404 Da
  • ChemSpider ID1908744

More details:

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

2-(Ethyl{2-[(4-methyl-3-nitrophenyl)amino]-2-oxoethyl}amino)-N-(2-methyl-2-propanyl)acetamid [German] [ACD/IUPAC Name]
2-(Ethyl{2-[(4-methyl-3-nitrophenyl)amino]-2-oxoethyl}amino)-N-(2-methyl-2-propanyl)acetamide [ACD/IUPAC Name]
2-(Éthyl{2-[(4-méthyl-3-nitrophényl)amino]-2-oxoéthyl}amino)-N-(2-méthyl-2-propanyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[2-[(1,1-dimethylethyl)amino]-2-oxoethyl]ethylamino]-N-(4-methyl-3-nitrophenyl)- [ACD/Index Name]
N-TERT-BUTYL-2-[ETHYL({[(4-METHYL-3-NITROPHENYL)CARBAMOYL]METHYL})AMINO]ACETAMIDE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 558.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.4±30.1 °C
Index of Refraction: 1.564
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 21.96
ACD/KOC (pH 5.5): 309.82
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.97
ACD/KOC (pH 7.4): 338.05
Polar Surface Area: 107 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 295.9±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-012  (Modified Grain method)
    Subcooled liquid VP: 7.16E-010 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):  17.91
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.367E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -12.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3615
   Biowin2 (Non-Linear Model)     :   0.0785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6050  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1347  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0659
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8212
 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):  9.55E-008 Pa (7.16E-010 mm Hg)
  Log Koa (Koawin est  ): 14.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.4 
       Octanol/air (Koa) model:  223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.3506 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.346 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    :  1649
      Log Koc:  3.217 

 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 = 1.235 (BCF = 17.19)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.258E+011  hours   (5.243E+009 days)
    Half-Life from Model Lake : 1.373E+012  hours   (5.72E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       5e-005          2.69         1000       
   Water     12.1            4.32e+003    1000       
   Soil      87.8            8.64e+003    1000       
   Sediment  0.111           3.89e+004    0          
     Persistence Time: 4.74e+003 hr

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