ChemSpider 2D Image | 2-p-Tolyloxy-1-[4-(2,3,4-trimethoxy-benzyl)-piperazin-1-yl]-ethanone | C23H30N2O5

2-p-Tolyloxy-1-[4-(2,3,4-trimethoxy-benzyl)-piperazin-1-yl]-ethanone

  • Molecular FormulaC23H30N2O5
  • Average mass414.495 Da
  • Monoisotopic mass414.215485 Da
  • ChemSpider ID2401303

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

2-(4-Methylphenoxy)-1-[4-(2,3,4-trimethoxybenzyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
2-(4-Methylphenoxy)-1-[4-(2,3,4-trimethoxybenzyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
2-(4-Méthylphénoxy)-1-[4-(2,3,4-triméthoxybenzyl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
2-p-Tolyloxy-1-[4-(2,3,4-trimethoxy-benzyl)-piperazin-1-yl]-ethanone
Ethanone, 2-(4-methylphenoxy)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-1-piperazinyl]- [ACD/Index Name]
1-[(4-methylphenoxy)acetyl]-4-(2,3,4-trimethoxybenzyl)piperazine
2-(4-methylphenoxy)-1-[4-(2,3,4-trimethoxybenzyl)piperazin-1-yl]ethanone
2-(4-methylphenoxy)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
510714-13-3 [RN]
AC1MK4CR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04057345 [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: 561.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.2±30.1 °C
    Index of Refraction: 1.562
    Molar Refractivity: 115.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 31.92
    ACD/KOC (pH 5.5): 384.13
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 41.78
    ACD/KOC (pH 7.4): 502.80
    Polar Surface Area: 60 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 354.8±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-011  (Modified Grain method)
    Subcooled liquid VP: 7.05E-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):  39.47
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.544 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.84E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.310E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -15.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1374
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6668  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4663
   Biowin6 (MITI Non-Linear Model):   0.1460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7391
 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):  9.4E-007 Pa (7.05E-009 mm Hg)
  Log Koa (Koawin est  ): 17.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19 
       Octanol/air (Koa) model:  8.75E+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 = 327.3724 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.524 Min
   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    :  4.377E+005
      Log Koc:  5.641 

 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 = 0.923 (BCF = 8.368)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.84E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.348E+014  hours   (5.618E+012 days)
    Half-Life from Model Lake : 1.471E+015  hours   (6.129E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       6.76e-009       0.784        1000       
   Water     20.4            4.32e+003    1000       
   Soil      79.5            8.64e+003    1000       
   Sediment  0.0957          3.89e+004    0          
     Persistence Time: 3.32e+003 hr

    Click to predict properties on the Chemicalize site


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