ChemSpider 2D Image | Methyl 4-oxo-4-{[2-(phenylcarbamoyl)phenyl]amino}butanoate | C18H18N2O4

Methyl 4-oxo-4-{[2-(phenylcarbamoyl)phenyl]amino}butanoate

  • Molecular FormulaC18H18N2O4
  • Average mass326.346 Da
  • Monoisotopic mass326.126648 Da
  • ChemSpider ID630218

More details:

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

4-Oxo-4-{[2-(phénylcarbamoyl)phényl]amino}butanoate de méthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-oxo-4-[[2-[(phenylamino)carbonyl]phenyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-oxo-4-{[2-(phenylcarbamoyl)phenyl]amino}butanoate [ACD/IUPAC Name]
Methyl-4-oxo-4-{[2-(phenylcarbamoyl)phenyl]amino}butanoat [German] [ACD/IUPAC Name]
54559-38-5 [RN]
AC1LF2L8
AGN-PC-0JVGA1
CBKinase1_000121
CBKinase1_012521
methyl 3-{[2-(phenylcarbamoyl)phenyl]carbamoyl}propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11627202 [DBID]
BAS 00606381 [DBID]
MLS000527977 [DBID]
SMR000120551 [DBID]
ZINC00125324 [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: 481.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.1±24.6 °C
    Index of Refraction: 1.632
    Molar Refractivity: 90.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 70.48
    ACD/KOC (pH 5.5): 731.90
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 70.48
    ACD/KOC (pH 7.4): 731.90
    Polar Surface Area: 85 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 254.4±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-012  (Modified Grain method)
    Subcooled liquid VP: 8.59E-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):  37.91
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.587E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -12.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3147
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5318  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0216  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5114
   Biowin6 (MITI Non-Linear Model):   0.3278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7961
 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):  1.15E-007 Pa (8.59E-010 mm Hg)
  Log Koa (Koawin est  ): 15.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.2 
       Octanol/air (Koa) model:  493 
   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 =  25.9437 E-12 cm3/molecule-sec
      Half-Life =     0.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.947 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    :  492.5
      Log Koc:  2.692 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.727E-002  L/mol-sec
  Kb Half-Life at pH 8:     169.700  days   
  Kb Half-Life at pH 7:       4.646  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.423 (BCF = 26.51)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.509E+011  hours   (6.287E+009 days)
    Half-Life from Model Lake : 1.646E+012  hours   (6.858E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       9.17e-005       9.9          1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.19            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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