ChemSpider 2D Image | (4-Benzyl-1-piperazinyl)[4-(hexyloxy)phenyl]methanone | C24H32N2O2

(4-Benzyl-1-piperazinyl)[4-(hexyloxy)phenyl]methanone

  • Molecular FormulaC24H32N2O2
  • Average mass380.523 Da
  • Monoisotopic mass380.246368 Da
  • ChemSpider ID3531508

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

(4-Benzyl-1-piperazinyl)[4-(hexyloxy)phenyl]methanon [German] [ACD/IUPAC Name]
(4-Benzyl-1-piperazinyl)[4-(hexyloxy)phenyl]methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipérazinyl)[4-(hexyloxy)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(hexyloxy)phenyl][4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
(4-benzylpiperazin-1-yl)-(4-hexoxyphenyl)methanone
(4-benzylpiperazin-1-yl)[4-(hexyloxy)phenyl]methanone
1-benzyl-4-[4-(hexyloxy)benzoyl]piperazine
4-[(4-benzyl-1-piperazinyl)carbonyl]phenyl hexyl ether
4-hexyloxyphenyl 4-benzylpiperazinyl ketone
617675-61-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41900441 [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: 526.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.4±30.1 °C
    Index of Refraction: 1.566
    Molar Refractivity: 114.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 4.56
    ACD/BCF (pH 5.5): 1335.79
    ACD/KOC (pH 5.5): 4452.00
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3754.56
    ACD/KOC (pH 7.4): 12513.43
    Polar Surface Area: 33 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 350.4±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-010  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  0.5177
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44899 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.950E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -11.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9397
   Biowin2 (Non-Linear Model)     :   0.9814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1617
   Biowin6 (MITI Non-Linear Model):   0.0465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0241
 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):  3.95E-006 Pa (2.96E-008 mm Hg)
  Log Koa (Koawin est  ): 16.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.76 
       Octanol/air (Koa) model:  3.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.0934 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.984E+005
      Log Koc:  5.475 

 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 = 2.809 (BCF = 644.5)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.872E+010  hours   (7.801E+008 days)
    Half-Life from Model Lake : 2.043E+011  hours   (8.511E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       1.77e-005       1.6          1000       
   Water     9.84            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  8.46            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

    Click to predict properties on the Chemicalize site


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