ChemSpider 2D Image | 4-[2-Oxo-2-({(S)-phenyl[2-(1-piperidinyl)phenyl]methyl}amino)ethyl]benzoic acid | C27H28N2O3

4-[2-Oxo-2-({(S)-phenyl[2-(1-piperidinyl)phenyl]methyl}amino)ethyl]benzoic acid

  • Molecular FormulaC27H28N2O3
  • Average mass428.523 Da
  • Monoisotopic mass428.209991 Da
  • ChemSpider ID8774011
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

4-[2-Oxo-2-({(S)-phenyl[2-(1-piperidinyl)phenyl]methyl}amino)ethyl]benzoesäure [German] [ACD/IUPAC Name]
4-[2-Oxo-2-({(S)-phenyl[2-(1-piperidinyl)phenyl]methyl}amino)ethyl]benzoic acid [ACD/IUPAC Name]
Acide 4-[2-oxo-2-({(S)-phényl[2-(1-pipéridinyl)phényl]méthyl}amino)éthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[2-oxo-2-[[(S)-phenyl[2-(1-piperidinyl)phenyl]methyl]amino]ethyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 702.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 378.5±32.9 °C
Index of Refraction: 1.622
Molar Refractivity: 124.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 81.71
ACD/KOC (pH 5.5): 279.87
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 4.43
ACD/KOC (pH 7.4): 15.18
Polar Surface Area: 70 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 354.0±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-015  (Modified Grain method)
    Subcooled liquid VP: 6.04E-012 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):  0.02386
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20905 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 :   4.26E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.257E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -15.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9080
   Biowin2 (Non-Linear Model)     :   0.8994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9782  (months      )
   Biowin4 (Primary Survey Model) :   3.0910  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0040
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2523
 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):  8.05E-010 Pa (6.04E-012 mm Hg)
  Log Koa (Koawin est  ): 21.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73E+003 
       Octanol/air (Koa) model:  8.3E+008 
   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 = 223.0616 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 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    :  1.636E+005
      Log Koc:  5.214 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.845E+014  hours   (1.185E+013 days)
    Half-Life from Model Lake : 3.104E+015  hours   (1.293E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       3.53e-006       1.15         1000       
   Water     3.05            1.44e+003    1000       
   Soil      54.6            2.88e+003    1000       
   Sediment  42.3            1.3e+004     0          
     Persistence Time: 4.82e+003 hr




                    

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