ChemSpider 2D Image | (3R,4S)-3-Benzoyl-1-benzyl-4-hydroxy-4-phenylpiperidinium | C25H26NO2

(3R,4S)-3-Benzoyl-1-benzyl-4-hydroxy-4-phenylpiperidinium

  • Molecular FormulaC25H26NO2
  • Average mass372.479 Da
  • Monoisotopic mass372.195801 Da
  • ChemSpider ID5421414

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,4S)-3-Benzoyl-1-benzyl-4-hydroxy-4-phenylpiperidinium [ACD/IUPAC Name]
(3R,4S)-3-Benzoyl-1-benzyl-4-hydroxy-4-phenylpiperidinium [German] [ACD/IUPAC Name]
(3R,4S)-3-Benzoyl-1-benzyl-4-hydroxy-4-phénylpipéridinium [French] [ACD/IUPAC Name]
Piperidinium, 3-benzoyl-4-hydroxy-4-phenyl-1-(phenylmethyl)-, (3R,4S)- [ACD/Index Name]

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

ZINC03901856 [DBID]

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

Density:
Boiling Point: 553.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 288.3±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 31.22
ACD/KOC (pH 5.5): 195.56
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 360.74
ACD/KOC (pH 7.4): 2259.51
Polar Surface Area: 42 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-012  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  17.69
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.732 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.338E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -13.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5726
   Biowin2 (Non-Linear Model)     :   0.2196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9549  (months      )
   Biowin4 (Primary Survey Model) :   2.8628  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1533
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0697
 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):  2.13E-008 Pa (1.6E-010 mm Hg)
  Log Koa (Koawin est  ): 17.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  141 
       Octanol/air (Koa) model:  5.12E+004 
   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 = 141.4709 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.907 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    :  5.624E+004
      Log Koc:  4.750 

 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 = 1.545 (BCF = 35.09)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.404E+011  hours   (3.918E+010 days)
    Half-Life from Model Lake : 1.026E+013  hours   (4.274E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       4.36e-005       1.81         1000       
   Water     8.48            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.61            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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