ChemSpider 2D Image | 4-Benzyl-1-(3,4-dimethylbenzoyl)piperidine | C21H25NO

4-Benzyl-1-(3,4-dimethylbenzoyl)piperidine

  • Molecular FormulaC21H25NO
  • Average mass307.429 Da
  • Monoisotopic mass307.193604 Da
  • ChemSpider ID507625

More details:

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

(4-Benzyl-1-piperidinyl)(3,4-dimethylphenyl)methanon [German] [ACD/IUPAC Name]
(4-Benzyl-1-piperidinyl)(3,4-dimethylphenyl)methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipéridinyl)(3,4-diméthylphényl)méthanone [French] [ACD/IUPAC Name]
4-Benzyl-1-(3,4-dimethylbenzoyl)piperidine
Methanone, (3,4-dimethylphenyl)[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
(4-benzylpiperidin-1-yl)(3,4-dimethylphenyl)methanone
(4-benzylpiperidin-1-yl)-(3,4-dimethylphenyl)methanone
(4-Benzyl-piperidin-1-yl)-(3,4-dimethyl-phenyl)-methanone
3,4-Dimethylbenzoic acid, 4-benzylpiperidylamide
3,4-dimethylphenyl 4-benzylpiperidyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01456462 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 482.1±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 221.7±16.9 °C
Index of Refraction: 1.581
Molar Refractivity: 95.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1179.51
ACD/KOC (pH 5.5): 5499.50
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1179.51
ACD/KOC (pH 7.4): 5499.51
Polar Surface Area: 20 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 285.4±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-008  (Modified Grain method)
    Subcooled liquid VP: 1.16E-006 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):  0.3247
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10679 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.457E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -7.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1034
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2630  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1085
   Biowin6 (MITI Non-Linear Model):   0.0393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5830
 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):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 12.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.851 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8107 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.24E+005
      Log Koc:  5.094 

 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 = 3.388 (BCF = 2444)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.129E+005  hours   (2.97E+004 days)
    Half-Life from Model Lake : 7.777E+006  hours   (3.241E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.0131          6            1000       
   Water     6.69            900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  29.4            8.1e+003     0          
     Persistence Time: 2.43e+003 hr

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