ChemSpider 2D Image | 2,6-Dimethoxy-4-{[4-(3,4,5-trimethoxybenzyl)-1-piperazinyl]methyl}phenol | C23H32N2O6

2,6-Dimethoxy-4-{[4-(3,4,5-trimethoxybenzyl)-1-piperazinyl]methyl}phenol

  • Molecular FormulaC23H32N2O6
  • Average mass432.510 Da
  • Monoisotopic mass432.226044 Da
  • ChemSpider ID2154806

More details:

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

2,6-Dimethoxy-4-[4-(3,4,5-trimethoxy-benzyl)-piperazin-1-ylmethyl]-phenol
2,6-Dimethoxy-4-{[4-(3,4,5-trimethoxybenzyl)-1-piperazinyl]methyl}phenol [ACD/IUPAC Name]
2,6-Dimethoxy-4-{[4-(3,4,5-trimethoxybenzyl)-1-piperazinyl]methyl}phenol [German] [ACD/IUPAC Name]
2,6-Diméthoxy-4-{[4-(3,4,5-triméthoxybenzyl)-1-pipérazinyl]méthyl}phénol [French] [ACD/IUPAC Name]
Phenol, 2,6-dimethoxy-4-[[4-[(3,4,5-trimethoxyphenyl)methyl]-1-piperazinyl]methyl]- [ACD/Index Name]
2,6-dimethoxy-4-[[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
2,6-dimethoxy-4-{[4-(3,4,5-trimethoxybenzyl)piperazin-1-yl]methyl}phenol
423748-41-8 [RN]

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

BAS 02500798 [DBID]
BIM-0049714.P001 [DBID]
CBMicro_049774 [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: 554.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 289.1±28.7 °C
    Index of Refraction: 1.569
    Molar Refractivity: 119.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 0.44
    ACD/LogD (pH 5.5): 0.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.30
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.39
    ACD/KOC (pH 7.4): 153.41
    Polar Surface Area: 73 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 363.6±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-012  (Modified Grain method)
    Subcooled liquid VP: 5.64E-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):  664.8
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  623.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.364E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -18.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9065
   Biowin2 (Non-Linear Model)     :   0.9898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4995  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0730  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2985
   Biowin6 (MITI Non-Linear Model):   0.0368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6171
 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):  7.52E-008 Pa (5.64E-010 mm Hg)
  Log Koa (Koawin est  ): 20.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.9 
       Octanol/air (Koa) model:  6.05E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 396.3965 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.428 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.785E+006
      Log Koc:  6.578 

 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 = 0.624 (BCF = 4.208)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.337E+017  hours   (9.738E+015 days)
    Half-Life from Model Lake :  2.55E+018  hours   (1.062E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       6.98e-011       0.648        1000       
   Water     31.3            4.32e+003    1000       
   Soil      68.6            8.64e+003    1000       
   Sediment  0.0955          3.89e+004    0          
     Persistence Time: 2.39e+003 hr

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