ChemSpider 2D Image | 2-Oxo-2-phenylethyl 4-[(4-nitrophenyl)amino]-4-oxobutanoate | C18H16N2O6

2-Oxo-2-phenylethyl 4-[(4-nitrophenyl)amino]-4-oxobutanoate

  • Molecular FormulaC18H16N2O6
  • Average mass356.329 Da
  • Monoisotopic mass356.100830 Da
  • ChemSpider ID3044755

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

2-Oxo-2-phenylethyl 4-[(4-nitrophenyl)amino]-4-oxobutanoate [ACD/IUPAC Name]
2-Oxo-2-phenylethyl-4-[(4-nitrophenyl)amino]-4-oxobutanoat [German] [ACD/IUPAC Name]
4-[(4-Nitrophényl)amino]-4-oxobutanoate de 2-oxo-2-phényléthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(4-nitrophenyl)amino]-4-oxo-, 2-oxo-2-phenylethyl ester [ACD/Index Name]
2-OXO-2-PHENYLETHYL 3-[(4-NITROPHENYL)CARBAMOYL]PROPANOATE
2-oxo-2-phenylethyl 4-((4-nitrophenyl)amino)-4-oxobutanoate
2-oxo-2-phenylethyl 4-{4-nitroanilino}-4-oxobutanoate
314045-58-4 [RN]
AC1MXN1L
AGN-PC-0L0I8R
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/11239059 [DBID]
ZINC04113428 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 615.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 326.1±28.7 °C
    Index of Refraction: 1.619
    Molar Refractivity: 92.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 75.70
    ACD/KOC (pH 5.5): 770.28
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 75.70
    ACD/KOC (pH 7.4): 770.28
    Polar Surface Area: 118 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 263.3±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-011  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  16.66
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.165E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -14.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7921
   Biowin2 (Non-Linear Model)     :   0.9723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3277  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2748
   Biowin6 (MITI Non-Linear Model):   0.0258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7286
 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):  3.31E-007 Pa (2.48E-009 mm Hg)
  Log Koa (Koawin est  ): 17.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07 
       Octanol/air (Koa) model:  2.68E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4409 E-12 cm3/molecule-sec
      Half-Life =     1.661 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.928 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    :  293.8
      Log Koc:  2.468 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.381E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.869  days   
  Kb Half-Life at pH 7:     108.688  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.391 (BCF = 2.463)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.522E+013  hours   (6.343E+011 days)
    Half-Life from Model Lake : 1.661E+014  hours   (6.92E+012 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       3.29e-007       39.9         1000       
   Water     15.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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