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ChemSpider 2D Image | 5-Oxo-5-{[4-(4-pentylcyclohexyl)phenyl]amino}pentanoic acid | C22H33NO3

5-Oxo-5-{[4-(4-pentylcyclohexyl)phenyl]amino}pentanoic acid

  • Molecular FormulaC22H33NO3
  • Average mass359.502 Da
  • Monoisotopic mass359.246033 Da
  • ChemSpider ID3010246

More details:

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

5-Oxo-5-{[4-(4-pentylcyclohexyl)phenyl]amino}pentanoic acid [ACD/IUPAC Name]
5-Oxo-5-{[4-(4-pentylcyclohexyl)phenyl]amino}pentansäure [German] [ACD/IUPAC Name]
Acide 5-oxo-5-{[4-(4-pentylcyclohexyl)phényl]amino}pentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-oxo-5-[[4-(4-pentylcyclohexyl)phenyl]amino]- [ACD/Index Name]
4-{[4-(4-pentylcyclohexyl)phenyl]carbamoyl}butanoic acid
5-oxo-5-[4-(4-pentylcyclohexyl)anilino]pentanoic acid
866137-25-9 [RN]
MFCD03305828 [MDL number]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 573.0±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 300.4±28.2 °C
    Index of Refraction: 1.540
    Molar Refractivity: 105.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.24
    ACD/LogD (pH 5.5): 5.00
    ACD/BCF (pH 5.5): 2170.95
    ACD/KOC (pH 5.5): 4539.41
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 34.12
    ACD/KOC (pH 7.4): 71.33
    Polar Surface Area: 66 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 335.0±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.02  (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):  0.01424
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13609 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 :   6.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.916E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -10.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0223
   Biowin2 (Non-Linear Model)     :   0.9749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9386  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1206  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4112
   Biowin6 (MITI Non-Linear Model):   0.2232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6641
 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  ): 17.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07 
       Octanol/air (Koa) model:  3.11E+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 =  39.4179 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.256 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    :  9394
      Log Koc:  3.973 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.659E+009  hours   (6.914E+007 days)
    Half-Life from Model Lake :  1.81E+010  hours   (7.543E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.00326         6.51         1000       
   Water     4.13            360          1000       
   Soil      43.4            720          1000       
   Sediment  52.5            3.24e+003    0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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