ChemSpider 2D Image | 2-(4-Anilino-4-oxo-2-butanyl)hexanoic acid | C16H23NO3

2-(4-Anilino-4-oxo-2-butanyl)hexanoic acid

  • Molecular FormulaC16H23NO3
  • Average mass277.359 Da
  • Monoisotopic mass277.167786 Da
  • ChemSpider ID2378751

More details:

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

2-(4-Anilino-4-oxo-2-butanyl)hexanoic acid [ACD/IUPAC Name]
2-(4-Anilino-4-oxo-2-butanyl)hexansäure [German] [ACD/IUPAC Name]
2-(4-Anilino-4-oxobutan-2-yl)hexanoic acid
Acide 2-(4-anilino-4-oxo-2-butanyl)hexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 2-[1-methyl-3-oxo-3-(phenylamino)propyl]- [ACD/Index Name]
2-(1-Methyl-2-phenylcarbamoyl-ethyl)-hexanoic acid
2-(3-anilino-1-methyl-3-oxopropyl)hexanoic acid
2-(4-oxo-4-(phenylamino)butan-2-yl)hexanoic acid
2-[4-oxo-4-(phenylamino)butan-2-yl]hexanoic acid
334506-83-1 [RN]

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

AG-690/12870982 [DBID]
BAS 01077152 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 495.1±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 253.2±24.0 °C
    Index of Refraction: 1.545
    Molar Refractivity: 79.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 22.96
    ACD/KOC (pH 5.5): 175.68
    ACD/LogD (pH 7.4): 0.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.76
    Polar Surface Area: 66 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 249.9±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-009  (Modified Grain method)
    Subcooled liquid VP: 3.56E-007 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):  12.8
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.926 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.805E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -10.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1349
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2170  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3125  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3330
   Biowin6 (MITI Non-Linear Model):   0.2136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5086
 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):  4.75E-005 Pa (3.56E-007 mm Hg)
  Log Koa (Koawin est  ): 14.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0632 
       Octanol/air (Koa) model:  78.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.695 
       Mackay model           :  0.835 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6151 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.765 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  227.6
      Log Koc:  2.357 

 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: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.919E+009  hours   (1.216E+008 days)
    Half-Life from Model Lake : 3.185E+010  hours   (1.327E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       2.42e-005       8.67         1000       
   Water     16              360          1000       
   Soil      83              720          1000       
   Sediment  0.948           3.24e+003    0          
     Persistence Time: 788 hr

    Click to predict properties on the Chemicalize site


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