ChemSpider 2D Image | {4-[3-(Benzyloxy)-4-methoxybenzyl]-1-piperazinyl}(3,5-dimethoxyphenyl)methanone | C28H32N2O5

{4-[3-(Benzyloxy)-4-methoxybenzyl]-1-piperazinyl}(3,5-dimethoxyphenyl)methanone

  • Molecular FormulaC28H32N2O5
  • Average mass476.564 Da
  • Monoisotopic mass476.231110 Da
  • ChemSpider ID914721

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

{4-[3-(Benzyloxy)-4-methoxybenzyl]-1-piperazinyl}(3,5-dimethoxyphenyl)methanon [German] [ACD/IUPAC Name]
{4-[3-(Benzyloxy)-4-methoxybenzyl]-1-piperazinyl}(3,5-dimethoxyphenyl)methanone [ACD/IUPAC Name]
{4-[3-(Benzyloxy)-4-méthoxybenzyl]-1-pipérazinyl}(3,5-diméthoxyphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (3,5-dimethoxyphenyl)[4-[[4-methoxy-3-(phenylmethoxy)phenyl]methyl]-1-piperazinyl]- [ACD/Index Name]
(3,5-dimethoxyphenyl)-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone
[4-(3-Benzyloxy-4-methoxy-benzyl)-piperazin-1-yl]-(3,5-dimethoxy-phenyl)-methanone
{4-[3-(benzyloxy)-4-methoxybenzyl]piperazin-1-yl}(3,5-dimethoxyphenyl)methanone
1-[3-(benzyloxy)-4-methoxybenzyl]-4-(3,5-dimethoxybenzoyl)piperazine
442651-44-7 [RN]
AC1LLRI6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04057302 [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: 644.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.1±3.0 kJ/mol
    Flash Point: 343.5±31.5 °C
    Index of Refraction: 1.592
    Molar Refractivity: 135.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 169.00
    ACD/KOC (pH 5.5): 817.63
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 972.72
    ACD/KOC (pH 7.4): 4705.95
    Polar Surface Area: 60 Å2
    Polarizability: 53.8±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 400.6±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-013  (Modified Grain method)
    Subcooled liquid VP: 9.5E-011 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):  0.9666
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.791E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -16.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1813
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6265  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3910  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1762
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6596
 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):  1.27E-008 Pa (9.5E-011 mm Hg)
  Log Koa (Koawin est  ): 20.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  237 
       Octanol/air (Koa) model:  8.43E+007 
   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 = 279.6901 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.534 Min
   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    :  4.002E+006
      Log Koc:  6.602 

 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 = 2.022 (BCF = 105.3)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.175E+015  hours   (2.156E+014 days)
    Half-Life from Model Lake : 5.645E+016  hours   (2.352E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       7.25e-009       0.918        1000       
   Water     4.72            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.574           3.89e+004    0          
     Persistence Time: 7.64e+003 hr

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