ChemSpider 2D Image | 2-[{2-[(4-Acetamidophenyl)amino]-2-oxoethyl}(ethyl)amino]-N-(isobutylcarbamoyl)acetamide | C19H29N5O4

2-[{2-[(4-Acetamidophenyl)amino]-2-oxoethyl}(ethyl)amino]-N-(isobutylcarbamoyl)acetamide

  • Molecular FormulaC19H29N5O4
  • Average mass391.465 Da
  • Monoisotopic mass391.221954 Da
  • ChemSpider ID7072762

More details:

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

2-[{2-[(4-Acetamidophenyl)amino]-2-oxoethyl}(ethyl)amino]-N-(isobutylcarbamoyl)acetamid [German] [ACD/IUPAC Name]
2-[{2-[(4-Acetamidophenyl)amino]-2-oxoethyl}(ethyl)amino]-N-(isobutylcarbamoyl)acetamide [ACD/IUPAC Name]
2-[{2-[(4-Acétamidophényl)amino]-2-oxoéthyl}(éthyl)amino]-N-(isobutylcarbamoyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-[4-(acetylamino)phenyl]-2-[ethyl[2-[[[(2-methylpropyl)amino]carbonyl]amino]-2-oxoethyl]amino]- [ACD/Index Name]
N-(4-ACETAMIDOPHENYL)-2-[ETHYL(2-{[(2-METHYLPROPYL)CARBAMOYL]AMINO}-2-OXOETHYL)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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.578
Molar Refractivity: 107.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.29
ACD/KOC (pH 5.5): 38.90
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.64
ACD/KOC (pH 7.4): 49.50
Polar Surface Area: 120 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 323.7±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  726.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-017  (Modified Grain method)
    Subcooled liquid VP: 3.23E-014 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):  821
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  244.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -21.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7762
   Biowin2 (Non-Linear Model)     :   0.6478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9708  (months      )
   Biowin4 (Primary Survey Model) :   3.4058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1026
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1364
 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):  4.31E-012 Pa (3.23E-014 mm Hg)
  Log Koa (Koawin est  ): 21.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E+005 
       Octanol/air (Koa) model:  2.32E+009 
   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 = 103.9110 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.235 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    :  6572
      Log Koc:  3.818 

 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: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.334E+019  hours   (3.472E+018 days)
    Half-Life from Model Lake : 9.092E+020  hours   (3.788E+019 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       1.08e-008       2.47         1000       
   Water     45.9            1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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