ChemSpider 2D Image | 2-(2-Naphthyloxy)-1-[4-(2,4,5-trimethoxybenzyl)-1-piperazinyl]ethanone | C26H30N2O5

2-(2-Naphthyloxy)-1-[4-(2,4,5-trimethoxybenzyl)-1-piperazinyl]ethanone

  • Molecular FormulaC26H30N2O5
  • Average mass450.527 Da
  • Monoisotopic mass450.215485 Da
  • ChemSpider ID916389

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

2-(2-Naphthyloxy)-1-[4-(2,4,5-trimethoxybenzyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
2-(2-Naphthyloxy)-1-[4-(2,4,5-trimethoxybenzyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
2-(2-Naphthyloxy)-1-[4-(2,4,5-trimethoxybenzyl)piperazin-1-yl]ethanone
2-(2-Naphtyloxy)-1-[4-(2,4,5-triméthoxybenzyl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
2-(Naphthalen-2-yloxy)-1-[4-(2,4,5-trimethoxy-benzyl)-piperazin-1-yl]-ethanone
Ethanone, 2-(2-naphthalenyloxy)-1-[4-[(2,4,5-trimethoxyphenyl)methyl]-1-piperazinyl]- [ACD/Index Name]
1-[(2-naphthyloxy)acetyl]-4-(2,4,5-trimethoxybenzyl)piperazine
2-(naphthalen-2-yloxy)-1-[4-(2,4,5-trimethoxybenzyl)piperazin-1-yl]ethanone
2-naphthalen-2-yloxy-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
551922-98-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04443542 [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: 633.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±3.0 kJ/mol
    Flash Point: 337.0±31.5 °C
    Index of Refraction: 1.603
    Molar Refractivity: 128.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 151.15
    ACD/KOC (pH 5.5): 1173.00
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 195.66
    ACD/KOC (pH 7.4): 1518.43
    Polar Surface Area: 60 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 372.6±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-013  (Modified Grain method)
    Subcooled liquid VP: 2.1E-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):  4.464
       log Kow used: 2.95 (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 :   7.82E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.655E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -16.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0656
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6620  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3423
   Biowin6 (MITI Non-Linear Model):   0.0599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6536
 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):  2.8E-008 Pa (2.1E-010 mm Hg)
  Log Koa (Koawin est  ): 19.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  107 
       Octanol/air (Koa) model:  6.84E+006 
   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 = 527.2365 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.607 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    :  2.94E+006
      Log Koc:  6.468 

 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 = 1.572 (BCF = 37.34)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.589E+015  hours   (6.622E+013 days)
    Half-Life from Model Lake : 1.734E+016  hours   (7.224E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       1.21e-008       0.487        1000       
   Water     7.19            4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  0.178           3.89e+004    0          
     Persistence Time: 6.34e+003 hr

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