ChemSpider 2D Image | 2,6-Dimethoxy-4-[(E)-{[4-(1-naphthylmethyl)-1-piperazinyl]imino}methyl]phenyl acetate | C26H29N3O4

2,6-Dimethoxy-4-[(E)-{[4-(1-naphthylmethyl)-1-piperazinyl]imino}methyl]phenyl acetate

  • Molecular FormulaC26H29N3O4
  • Average mass447.526 Da
  • Monoisotopic mass447.215820 Da
  • ChemSpider ID4500609

  • Double-bond stereo - Double-bond stereo

More details:

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

2,6-Dimethoxy-4-[(E)-{[4-(1-naphthylmethyl)-1-piperazinyl]imino}methyl]phenyl acetate [ACD/IUPAC Name]
2,6-Dimethoxy-4-[(E)-{[4-(1-naphthylmethyl)-1-piperazinyl]imino}methyl]phenyl-acetat [German] [ACD/IUPAC Name]
2,6-Dimethoxy-4-[(E)-{[4-(1-naphthylmethyl)piperazin-1-yl]imino}methyl]phenyl acetate
Acétate de 2,6-diméthoxy-4-[(E)-{[4-(1-naphtylméthyl)-1-pipérazinyl]imino}méthyl]phényle [French] [ACD/IUPAC Name]
MFCD01914575 [MDL number]
Phenol, 2,6-dimethoxy-4-[(E)-[[4-(1-naphthalenylmethyl)-1-piperazinyl]imino]methyl]-, acetate (ester) [ACD/Index Name]
[2,6-dimethoxy-4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]phenyl] acetate
2,6-DIMETHOXY-4-(((4-(1-NAPHTHYLMETHYL)-1-PIPERAZINYL)IMINO)ME)PHENYL ACETATE
2,6-dimethoxy-4-[(E)-{[4-(naphthalen-1-ylmethyl)piperazin-1-yl]imino}methyl]phenyl acetate
306951-96-2 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 589.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 310.0±30.1 °C
    Index of Refraction: 1.592
    Molar Refractivity: 127.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 85.68
    ACD/KOC (pH 5.5): 500.95
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 498.73
    ACD/KOC (pH 7.4): 2916.03
    Polar Surface Area: 64 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 43.3±7.0 dyne/cm
    Molar Volume: 377.1±7.0 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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-012  (Modified Grain method)
    Subcooled liquid VP: 7.91E-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):  0.8071
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.678E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -13.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7672
   Biowin2 (Non-Linear Model)     :   0.9529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9793  (months      )
   Biowin4 (Primary Survey Model) :   3.2972  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1187
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2628
 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):  1.05E-007 Pa (7.91E-010 mm Hg)
  Log Koa (Koawin est  ): 17.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.4 
       Octanol/air (Koa) model:  1.2E+005 
   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 = 374.7364 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.551 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8.921E+005
      Log Koc:  5.950 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.480E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.460  days   
  Kb Half-Life at pH 7:      94.598  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.259 (BCF = 181.6)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.58E+012  hours   (1.492E+011 days)
    Half-Life from Model Lake : 3.905E+013  hours   (1.627E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       2.94e-006       0.685        1000       
   Water     8.69            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.76            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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