ChemSpider 2D Image | 1-(1-Naphthylmethyl)-4-(3,4,5-trimethoxybenzyl)piperazine | C25H30N2O3

1-(1-Naphthylmethyl)-4-(3,4,5-trimethoxybenzyl)piperazine

  • Molecular FormulaC25H30N2O3
  • Average mass406.517 Da
  • Monoisotopic mass406.225647 Da
  • ChemSpider ID958473

More details:

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

1-(1-Naphthylmethyl)-4-(3,4,5-trimethoxybenzyl)piperazin [German] [ACD/IUPAC Name]
1-(1-Naphthylmethyl)-4-(3,4,5-trimethoxybenzyl)piperazine [ACD/IUPAC Name]
1-(1-Naphtylméthyl)-4-(3,4,5-triméthoxybenzyl)pipérazine [French] [ACD/IUPAC Name]
1-(naphthalen-1-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
1-[(naphthalen-1-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
1-Naphthalen-1-ylmethyl-4-(3,4,5-trimethoxy-benzyl)-piperazine
Piperazine, 1-(1-naphthalenylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]
1-(naphthalen-1-ylmethyl)-4-(3,4,5-trimethoxybenzyl)piperazine
356084-05-4 [RN]

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

BAS 01840642 [DBID]
EU-0073345 [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: 537.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 147.9±25.9 °C
    Index of Refraction: 1.610
    Molar Refractivity: 121.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 10.40
    ACD/KOC (pH 5.5): 74.10
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 201.87
    ACD/KOC (pH 7.4): 1438.31
    Polar Surface Area: 34 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 351.3±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.82E-011  (Modified Grain method)
    Subcooled liquid VP: 9.72E-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):  18.69
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.238E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -13.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5392
   Biowin2 (Non-Linear Model)     :   0.3858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6168  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9166  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0385
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3719
 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):  1.3E-006 Pa (9.72E-009 mm Hg)
  Log Koa (Koawin est  ): 16.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31 
       Octanol/air (Koa) model:  2.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 448.2701 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.180 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.596E+006
      Log Koc:  6.414 

 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 = 2.169 (BCF = 147.6)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.432E+011  hours   (3.513E+010 days)
    Half-Life from Model Lake : 9.199E+012  hours   (3.833E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       3.25e-007       0.573        1000       
   Water     4.38            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.904           3.89e+004    0          
     Persistence Time: 7.87e+003 hr

    Click to predict properties on the Chemicalize site


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