ChemSpider 2D Image | [4-(2-Methoxyphenyl)-1-piperazinyl]{1-[4-(2-methyl-2-propanyl)benzoyl]-4-piperidinyl}methanone | C28H37N3O3

[4-(2-Methoxyphenyl)-1-piperazinyl]{1-[4-(2-methyl-2-propanyl)benzoyl]-4-piperidinyl}methanone

  • Molecular FormulaC28H37N3O3
  • Average mass463.612 Da
  • Monoisotopic mass463.283478 Da
  • ChemSpider ID2213649

More details:

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

[4-(2-Methoxyphenyl)-1-piperazinyl]{1-[4-(2-methyl-2-propanyl)benzoyl]-4-piperidinyl}methanon [German] [ACD/IUPAC Name]
[4-(2-Methoxyphenyl)-1-piperazinyl]{1-[4-(2-methyl-2-propanyl)benzoyl]-4-piperidinyl}methanone [ACD/IUPAC Name]
[4-(2-Méthoxyphényl)-1-pipérazinyl]{1-[4-(2-méthyl-2-propanyl)benzoyl]-4-pipéridinyl}méthanone [French] [ACD/IUPAC Name]
Methanone, [1-[4-(1,1-dimethylethyl)benzoyl]-4-piperidinyl][4-(2-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
1-[1-(4-TERT-BUTYLBENZOYL)PIPERIDINE-4-CARBONYL]-4-(2-METHOXYPHENYL)PIPERAZINE
1-{[1-(4-tert-butylbenzoyl)-4-piperidinyl]carbonyl}-4-(2-methoxyphenyl)piperazine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 655.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 350.0±31.5 °C
Index of Refraction: 1.575
Molar Refractivity: 133.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 666.15
ACD/KOC (pH 5.5): 3651.48
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 667.46
ACD/KOC (pH 7.4): 3658.66
Polar Surface Area: 53 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 405.3±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-013  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.2112
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.532E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -13.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6898
   Biowin2 (Non-Linear Model)     :   0.5275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5412  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2254  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0018
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5331
 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):  1.47E-008 Pa (1.1E-010 mm Hg)
  Log Koa (Koawin est  ): 17.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  205 
       Octanol/air (Koa) model:  1.16E+005 
   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 = 213.3892 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 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    :  1.259E+005
      Log Koc:  5.100 

 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 = 2.692 (BCF = 492.3)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.479E+011  hours   (3.949E+010 days)
    Half-Life from Model Lake : 1.034E+013  hours   (4.308E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       3.01e-005       1.2          1000       
   Water     3.67            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  4.49            3.89e+004    0          
     Persistence Time: 8.46e+003 hr

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