ChemSpider 2D Image | [4-(1-Benzyl-4-piperidinyl)-1-piperazinyl](4-methoxyphenyl)methanone | C24H31N3O2

[4-(1-Benzyl-4-piperidinyl)-1-piperazinyl](4-methoxyphenyl)methanone

  • Molecular FormulaC24H31N3O2
  • Average mass393.522 Da
  • Monoisotopic mass393.241638 Da
  • ChemSpider ID962172

More details:

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

[4-(1-Benzyl-4-piperidinyl)-1-piperazinyl](4-methoxyphenyl)methanon [German] [ACD/IUPAC Name]
[4-(1-Benzyl-4-piperidinyl)-1-piperazinyl](4-methoxyphenyl)methanone [ACD/IUPAC Name]
[4-(1-Benzyl-4-pipéridinyl)-1-pipérazinyl](4-méthoxyphényl)méthanone [French] [ACD/IUPAC Name]
[4-(1-Benzyl-piperidin-4-yl)-piperazin-1-yl]-(4-methoxy-phenyl)-methanone
Methanone, (4-methoxyphenyl)[4-[1-(phenylmethyl)-4-piperidinyl]-1-piperazinyl]- [ACD/Index Name]
[4-(1-benzylpiperidin-4-yl)piperazin-1-yl](4-methoxyphenyl)methanone
[4-(1-BENZYLPIPERIDIN-4-YL)PIPERAZIN-1-YL]-(4-METHOXYPHENYL)METHANONE
1-(1-benzyl-4-piperidinyl)-4-(4-methoxybenzoyl)piperazine
1-(1-BENZYLPIPERIDIN-4-YL)-4-(4-METHOXYBENZOYL)PIPERAZINE

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

BAS 02500711 [DBID]
BIM-0041498.P001 [DBID]
CBMicro_041355 [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: 546.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.1±30.1 °C
Index of Refraction: 1.598
Molar Refractivity: 115.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.70
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 11.27
ACD/KOC (pH 7.4): 98.27
Polar Surface Area: 36 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 339.1±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.02E-011  (Modified Grain method)
    Subcooled liquid VP: 9.92E-009 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):  20.4
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  291.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.57E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.036E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -15.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6198
   Biowin2 (Non-Linear Model)     :   0.4288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7296  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9914  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1175
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3517
 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):  1.32E-006 Pa (9.92E-009 mm Hg)
  Log Koa (Koawin est  ): 18.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27 
       Octanol/air (Koa) model:  3.16E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.2420 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.255 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    :  2.24E+005
      Log Koc:  5.350 

 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 = 1.298 (BCF = 19.88)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.57E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.534E+014  hours   (6.393E+012 days)
    Half-Life from Model Lake : 1.674E+015  hours   (6.974E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       2.66e-009       0.975        1000       
   Water     10.8            4.32e+003    1000       
   Soil      89.1            8.64e+003    1000       
   Sediment  0.119           3.89e+004    0          
     Persistence Time: 5.09e+003 hr

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