ChemSpider 2D Image | 4-(4-Cyclohexylphenyl)-2-[(4-methoxybenzyl)amino]-4-oxobutanoic acid | C24H29NO4

4-(4-Cyclohexylphenyl)-2-[(4-methoxybenzyl)amino]-4-oxobutanoic acid

  • Molecular FormulaC24H29NO4
  • Average mass395.491 Da
  • Monoisotopic mass395.209656 Da
  • ChemSpider ID3219272

More details:

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

4-(4-Cyclohexylphenyl)-2-[(4-methoxybenzyl)amino]-4-oxobutanoic acid [ACD/IUPAC Name]
4-(4-Cyclohexylphenyl)-2-[(4-methoxybenzyl)amino]-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-(4-cyclohexylphényl)-2-[(4-méthoxybenzyl)amino]-4-oxobutanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 4-cyclohexyl-α-[[(4-methoxyphenyl)methyl]amino]-γ-oxo- [ACD/Index Name]
1024023-19-5 [RN]
4-(4-cyclohexylphenyl)-2-{[(4-methoxyphenyl)methyl]amino}-4-oxobutanoic acid
JS-1457
MFCD00955112 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 610.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.4±3.0 kJ/mol
    Flash Point: 323.2±31.5 °C
    Index of Refraction: 1.574
    Molar Refractivity: 112.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.09
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 4.77
    ACD/KOC (pH 5.5): 22.10
    ACD/LogD (pH 7.4): 1.47
    ACD/BCF (pH 7.4): 1.56
    ACD/KOC (pH 7.4): 7.22
    Polar Surface Area: 76 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 340.2±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-014  (Modified Grain method)
    Subcooled liquid VP: 3.59E-011 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):  0.08878
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.027E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -12.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9792
   Biowin2 (Non-Linear Model)     :   0.8202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5588  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1610
   Biowin6 (MITI Non-Linear Model):   0.0371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6854
 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):  4.79E-009 Pa (3.59E-011 mm Hg)
  Log Koa (Koawin est  ): 15.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  627 
       Octanol/air (Koa) model:  1.19E+003 
   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 = 167.0862 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.768 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    :  1.623E+004
      Log Koc:  4.210 

 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: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.786E+011  hours   (1.161E+010 days)
    Half-Life from Model Lake : 3.039E+012  hours   (1.266E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.00205         1.54         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.255           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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