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ChemSpider 2D Image | 4-[(4-Benzyl-1-piperidinyl)methyl]benzoic acid | C20H23NO2

4-[(4-Benzyl-1-piperidinyl)methyl]benzoic acid

  • Molecular FormulaC20H23NO2
  • Average mass309.402 Da
  • Monoisotopic mass309.172882 Da
  • ChemSpider ID633330

More details:

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

4-[(4-Benzyl-1-piperidinyl)methyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(4-Benzyl-1-piperidinyl)methyl]benzoic acid [ACD/IUPAC Name]
Acide 4-[(4-benzyl-1-pipéridinyl)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[4-(phenylmethyl)-1-piperidinyl]methyl]- [ACD/Index Name]
330859-35-3 [RN]
4-(4-Benzyl-piperidin-1-ylmethyl)-benzoic acid
4-[(4-benzylpiperidin-1-ium-1-yl)methyl]benzoate
4-[(4-benzylpiperidin-1-yl)methyl]benzoic acid
benzoic acid, 4-[[4-(phenylmethyl)-1-piperidinyl]methyl]
MFCD00810567 [MDL number]

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

ZINC00132470 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 463.6±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 234.2±24.0 °C
    Index of Refraction: 1.605
    Molar Refractivity: 91.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 2.62
    ACD/KOC (pH 5.5): 13.43
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 2.62
    ACD/KOC (pH 7.4): 13.43
    Polar Surface Area: 41 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 266.6±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-009  (Modified Grain method)
    Subcooled liquid VP: 4.13E-007 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):  0.4641
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5572 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 :   6.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.728E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -9.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7546
   Biowin2 (Non-Linear Model)     :   0.7669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2956  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0574  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1377
   Biowin6 (MITI Non-Linear Model):   0.0410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1836
 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):  5.51E-005 Pa (4.13E-007 mm Hg)
  Log Koa (Koawin est  ): 14.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0545 
       Octanol/air (Koa) model:  118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.663 
       Mackay model           :  0.813 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.7983 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.738 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.862E+004
      Log Koc:  4.457 

 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: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.57E+008  hours   (6.541E+006 days)
    Half-Life from Model Lake : 1.713E+009  hours   (7.136E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.000143        2.32         1000       
   Water     7.59            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  22              8.1e+003     0          
     Persistence Time: 2.33e+003 hr

    Click to predict properties on the Chemicalize site


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