ChemSpider 2D Image | 4-{[1-(Dicyclohexylacetyl)-4-piperidinylidene]methyl}-3-methoxybenzoic acid | C28H39NO4

4-{[1-(Dicyclohexylacetyl)-4-piperidinylidene]methyl}-3-methoxybenzoic acid

  • Molecular FormulaC28H39NO4
  • Average mass453.614 Da
  • Monoisotopic mass453.287903 Da
  • ChemSpider ID9125717

More details:

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

4-{[1-(Dicyclohexylacetyl)-4-piperidinyliden]methyl}-3-methoxybenzoesäure [German] [ACD/IUPAC Name]
4-{[1-(Dicyclohexylacetyl)-4-piperidinylidene]methyl}-3-methoxybenzoic acid [ACD/IUPAC Name]
4-{[1-(dicyclohexylacetyl)piperidin-4-ylidene]methyl}-3-methoxybenzoic acid
Acide 4-{[1-(2,2-dicyclohexylacétyl)-4-pipéridinylidène]méthyl}-3-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[1-(2,2-dicyclohexylacetyl)-4-piperidinylidene]methyl]-3-methoxy- [ACD/Index Name]
4-[1-(2,2-Dicyclohexyl-acetyl)-piperidin-4-ylidenemethyl]-3-methoxy-benzoic acid
CHEMBL114948

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

Density: 1.2±0.1 g/cm3
Boiling Point: 654.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 349.6±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 131.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.22
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 2919.93
ACD/KOC (pH 5.5): 4250.90
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 87.79
ACD/KOC (pH 7.4): 127.81
Polar Surface Area: 67 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 392.6±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) =  8.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-013  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  0.0001096
       log Kow used: 8.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0097096 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 :   2.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.879E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.33  (KowWin est)
  Log Kaw used:  -12.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0505
   Biowin2 (Non-Linear Model)     :   0.9807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1723  (months      )
   Biowin4 (Primary Survey Model) :   3.4836  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3431
   Biowin6 (MITI Non-Linear Model):   0.0721
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4947
 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):  1.52E-008 Pa (1.14E-010 mm Hg)
  Log Koa (Koawin est  ): 20.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  197 
       Octanol/air (Koa) model:  6.35E+007 
   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 = 159.7079 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.804 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  5.133E+005
      Log Koc:  5.710 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.173E+010  hours   (2.572E+009 days)
    Half-Life from Model Lake : 6.734E+011  hours   (2.806E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.000488        0.26         1000       
   Water     1.2             1.44e+003    1000       
   Soil      39.9            2.88e+003    1000       
   Sediment  58.9            1.3e+004     0          
     Persistence Time: 5.88e+003 hr

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