ChemSpider 2D Image | (2,6-Dimethoxyphenyl)[4-(3-ethoxy-4-methoxybenzyl)-1-piperazinyl]methanone | C23H30N2O5

(2,6-Dimethoxyphenyl)[4-(3-ethoxy-4-methoxybenzyl)-1-piperazinyl]methanone

  • Molecular FormulaC23H30N2O5
  • Average mass414.495 Da
  • Monoisotopic mass414.215485 Da
  • ChemSpider ID916409

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

(2,6-Dimethoxyphenyl)[4-(3-ethoxy-4-methoxybenzyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(2,6-Dimethoxyphenyl)[4-(3-ethoxy-4-methoxybenzyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(2,6-Diméthoxyphényl)[4-(3-éthoxy-4-méthoxybenzyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
(2,6-Dimethoxy-phenyl)-[4-(3-ethoxy-4-methoxy-benzyl)-piperazin-1-yl]-methanone
Methanone, (2,6-dimethoxyphenyl)[4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-piperazinyl]- [ACD/Index Name]
(2,6-dimethoxyphenyl)[4-(3-ethoxy-4-methoxybenzyl)piperazin-1-yl]methanone
(2,6-dimethoxyphenyl)-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
1-(2,6-dimethoxybenzoyl)-4-(3-ethoxy-4-methoxybenzyl)piperazine
510718-95-3 [RN]
AC1LLWXU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04443624 [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: 577.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 303.0±30.1 °C
    Index of Refraction: 1.563
    Molar Refractivity: 115.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 39.82
    ACD/KOC (pH 5.5): 420.41
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 65.91
    ACD/KOC (pH 7.4): 695.99
    Polar Surface Area: 60 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 356.4±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) =  2.32

 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):  26.04
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.108E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -15.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0827
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7417  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4253
   Biowin6 (MITI Non-Linear Model):   0.1136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4469
 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  ): 18.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19 
       Octanol/air (Koa) model:  3.08E+005 
   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 = 329.1368 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.398 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    :  1.912E+005
      Log Koc:  5.282 

 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 = 1.086 (BCF = 12.18)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.929E+014  hours   (1.22E+013 days)
    Half-Life from Model Lake : 3.195E+015  hours   (1.331E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       2.57e-009       0.78         1000       
   Water     15.6            4.32e+003    1000       
   Soil      84.3            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 4.03e+003 hr

    Click to predict properties on the Chemicalize site


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