ChemSpider 2D Image | 1-(1-benzylpiperidine-4-carbonyl)-4-(2,3-dimethylphenyl)piperazine | C25H33N3O

1-(1-benzylpiperidine-4-carbonyl)-4-(2,3-dimethylphenyl)piperazine

  • Molecular FormulaC25H33N3O
  • Average mass391.549 Da
  • Monoisotopic mass391.262360 Da
  • ChemSpider ID1125720

More details:

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

(1-Benzyl-4-piperidinyl)[4-(2,3-dimethylphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(1-Benzyl-4-piperidinyl)[4-(2,3-dimethylphenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(1-Benzyl-4-pipéridinyl)[4-(2,3-diméthylphényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
1-(1-benzylpiperidine-4-carbonyl)-4-(2,3-dimethylphenyl)piperazine
Methanone, [4-(2,3-dimethylphenyl)-1-piperazinyl][1-(phenylmethyl)-4-piperidinyl]- [ACD/Index Name]
(1-benzylpiperidin-4-yl)[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
(1-Benzyl-piperidin-4-yl)-[4-(2,3-dimethyl-phenyl)-piperazin-1-yl]-methanone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 574.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 242.4±22.5 °C
Index of Refraction: 1.593
Molar Refractivity: 118.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 3.70
ACD/KOC (pH 5.5): 17.66
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 189.76
ACD/KOC (pH 7.4): 905.89
Polar Surface Area: 27 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 348.4±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-011  (Modified Grain method)
    Subcooled liquid VP: 1.02E-008 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):  0.4694
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.099E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -13.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5982
   Biowin2 (Non-Linear Model)     :   0.2054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6424  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7801  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2326
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0983
 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):  1.36E-006 Pa (1.02E-008 mm Hg)
  Log Koa (Koawin est  ): 17.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21 
       Octanol/air (Koa) model:  1.1E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 353.2767 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.799 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.683E+005
      Log Koc:  5.671 

 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 = 2.786 (BCF = 611.4)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.262E+011  hours   (2.609E+010 days)
    Half-Life from Model Lake : 6.832E+012  hours   (2.847E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       3.73e-007       0.727        1000       
   Water     3.54            4.32e+003    1000       
   Soil      90.7            8.64e+003    1000       
   Sediment  5.8             3.89e+004    0          
     Persistence Time: 8.62e+003 hr

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