ChemSpider 2D Image | 2-(4-Nitrophenyl)-2-oxoethyl 2-[(phenylcarbamoyl)amino]butanoate | C19H19N3O6

2-(4-Nitrophenyl)-2-oxoethyl 2-[(phenylcarbamoyl)amino]butanoate

  • Molecular FormulaC19H19N3O6
  • Average mass385.371 Da
  • Monoisotopic mass385.127380 Da
  • ChemSpider ID3580492

More details:

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

2-(4-Nitrophenyl)-2-oxoethyl 2-[(phenylcarbamoyl)amino]butanoate [ACD/IUPAC Name]
2-(4-Nitrophenyl)-2-oxoethyl-2-[(phenylcarbamoyl)amino]butanoat [German] [ACD/IUPAC Name]
2-[(Phénylcarbamoyl)amino]butanoate de 2-(4-nitrophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-[[(phenylamino)carbonyl]amino]-, 2-(4-nitrophenyl)-2-oxoethyl ester [ACD/Index Name]
1008283-90-6 [RN]
2-(4-nitrophenyl)-2-oxoethyl 2-(3-phenylureido)butanoate
2-(4-nitrophenyl)-2-oxoethyl 2-[(anilinocarbonyl)amino]butanoate
2-(4-nitrophenyl)-2-oxoethyl 2-[(phenylamino)carbonylamino]butanoate
MFCD03768581

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

A3138/0132694 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 553.3±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 288.4±29.6 °C
    Index of Refraction: 1.613
    Molar Refractivity: 100.5±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 107.52
    ACD/KOC (pH 5.5): 990.25
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 107.21
    ACD/KOC (pH 7.4): 987.41
    Polar Surface Area: 130 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 289.0±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-011  (Modified Grain method)
    Subcooled liquid VP: 1.89E-009 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):  6.483
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.959 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.291E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -14.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5681
   Biowin2 (Non-Linear Model)     :   0.6114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3177  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0379
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4322
 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):  2.52E-007 Pa (1.89E-009 mm Hg)
  Log Koa (Koawin est  ): 17.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.9 
       Octanol/air (Koa) model:  2.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2830 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  546.1
      Log Koc:  2.737 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.887E-002  L/mol-sec
  Kb Half-Life at pH 8:     277.832  days   
  Kb Half-Life at pH 7:       7.607  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.601 (BCF = 3.99)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.329E+012  hours   (3.47E+011 days)
    Half-Life from Model Lake : 9.086E+013  hours   (3.786E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       7.93e-007       5.21         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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