ChemSpider 2D Image | 1-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-2-naphthol | C23H24N2O3

1-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-2-naphthol

  • Molecular FormulaC23H24N2O3
  • Average mass376.448 Da
  • Monoisotopic mass376.178680 Da
  • ChemSpider ID917085

More details:

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

1-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-ylmethyl)-naphthalen-2-ol
1-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-2-naphthol [ACD/IUPAC Name]
1-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-2-naphthol [German] [ACD/IUPAC Name]
1-{[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]méthyl}-2-naphtol [French] [ACD/IUPAC Name]
1-{[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-2-naphthol
2-Naphthalenol, 1-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]methyl]- [ACD/Index Name]
1-((4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)methyl)naphthalen-2-ol
1-({4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}methyl)naphthalen-2-ol
1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]naphthalen-2-ol
1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}naphthalen-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1997/0083868 [DBID]
BAS 04840877 [DBID]
TimTec1_002368 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 550.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 286.6±28.7 °C
    Index of Refraction: 1.685
    Molar Refractivity: 109.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 7.96
    ACD/KOC (pH 5.5): 68.79
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 110.45
    ACD/KOC (pH 7.4): 954.54
    Polar Surface Area: 45 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 61.4±3.0 dyne/cm
    Molar Volume: 288.9±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-012  (Modified Grain method)
    Subcooled liquid VP: 7.95E-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):  1444
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13310 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.034E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -14.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4211
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8967  (months      )
   Biowin4 (Primary Survey Model) :   2.7488  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3501
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1220
 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):  1.06E-007 Pa (7.95E-010 mm Hg)
  Log Koa (Koawin est  ): 16.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.3 
       Octanol/air (Koa) model:  1.18E+004 
   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 = 594.9421 E-12 cm3/molecule-sec
      Half-Life =     0.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.944 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   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    :  2.809E+004
      Log Koc:  4.448 

 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 = 1.157 (BCF = 14.36)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.672E+012  hours   (3.613E+011 days)
    Half-Life from Model Lake :  9.46E+013  hours   (3.942E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       1.29e-006       0.375        1000       
   Water     15.8            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.115           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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