ChemSpider 2D Image | (4-Benzyl-1-piperazinyl)(3,4,5-triethoxyphenyl)methanone | C24H32N2O4

(4-Benzyl-1-piperazinyl)(3,4,5-triethoxyphenyl)methanone

  • Molecular FormulaC24H32N2O4
  • Average mass412.522 Da
  • Monoisotopic mass412.236206 Da
  • ChemSpider ID864762

More details:

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

(4-Benzyl-1-piperazinyl)(3,4,5-triethoxyphenyl)methanon [German] [ACD/IUPAC Name]
(4-Benzyl-1-piperazinyl)(3,4,5-triethoxyphenyl)methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipérazinyl)(3,4,5-triéthoxyphényl)méthanone [French] [ACD/IUPAC Name]
(4-Benzyl-piperazin-1-yl)-(3,4,5-triethoxy-phenyl)-methanone
Methanone, [4-(phenylmethyl)-1-piperazinyl](3,4,5-triethoxyphenyl)- [ACD/Index Name]
(4-benzylpiperazin-1-yl)(3,4,5-triethoxyphenyl)methanone
(4-benzylpiperazin-1-yl)-(3,4,5-triethoxyphenyl)methanone
1-benzyl-4-(3,4,5-triethoxybenzoyl)piperazine
333397-25-4 [RN]
4-benzylpiperazinyl 3,4,5-triethoxyphenyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36932141 [DBID]
BAS 00483487 [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: 563.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.3±30.1 °C
    Index of Refraction: 1.561
    Molar Refractivity: 118.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 87.71
    ACD/KOC (pH 5.5): 664.48
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 209.96
    ACD/KOC (pH 7.4): 1590.65
    Polar Surface Area: 51 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 365.4±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-011  (Modified Grain method)
    Subcooled liquid VP: 7.24E-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):  6.945
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.275E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -14.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0799
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8262  (months      )
   Biowin4 (Primary Survey Model) :   3.4062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3426
   Biowin6 (MITI Non-Linear Model):   0.0863
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3706
 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):  9.65E-007 Pa (7.24E-009 mm Hg)
  Log Koa (Koawin est  ): 17.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11 
       Octanol/air (Koa) model:  5.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.3087 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.036E+005
      Log Koc:  5.309 

 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 = 1.614 (BCF = 41.12)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.828E+012  hours   (4.095E+011 days)
    Half-Life from Model Lake : 1.072E+014  hours   (4.467E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       1.11e-007       1.11         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.273           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


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