ChemSpider 2D Image | 1-[3-(Benzyloxy)-4-methoxybenzyl]-4-cyclopentylpiperazine | C24H32N2O2

1-[3-(Benzyloxy)-4-methoxybenzyl]-4-cyclopentylpiperazine

  • Molecular FormulaC24H32N2O2
  • Average mass380.523 Da
  • Monoisotopic mass380.246368 Da
  • ChemSpider ID1254679

More details:

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

1-[3-(Benzyloxy)-4-methoxybenzyl]-4-cyclopentylpiperazin [German] [ACD/IUPAC Name]
1-[3-(Benzyloxy)-4-methoxybenzyl]-4-cyclopentylpiperazine [ACD/IUPAC Name]
1-[3-(Benzyloxy)-4-méthoxybenzyl]-4-cyclopentylpipérazine [French] [ACD/IUPAC Name]
1-{[3-(BENZYLOXY)-4-METHOXYPHENYL]METHYL}-4-CYCLOPENTYLPIPERAZINE
Piperazine, 1-cyclopentyl-4-[[4-methoxy-3-(phenylmethoxy)phenyl]methyl]- [ACD/Index Name]
1-(3-Benzyloxy-4-methoxy-benzyl)-4-cyclopentyl-piperazine
1-cyclopentyl-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine
425397-57-5 [RN]

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

BIM-0036945.P001 [DBID]
CBMicro_037046 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 504.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 138.5±25.9 °C
    Index of Refraction: 1.588
    Molar Refractivity: 113.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 2.34
    ACD/KOC (pH 5.5): 14.40
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 117.03
    ACD/KOC (pH 7.4): 721.64
    Polar Surface Area: 25 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 338.0±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-009  (Modified Grain method)
    Subcooled liquid VP: 1.26E-007 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):  6.355
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.402E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -10.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5478
   Biowin2 (Non-Linear Model)     :   0.3670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7544  (months      )
   Biowin4 (Primary Survey Model) :   2.8818  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0741
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5178
 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):  1.68E-005 Pa (1.26E-007 mm Hg)
  Log Koa (Koawin est  ): 15.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  524 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.866 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.1021 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.382 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.735E+005
      Log Koc:  5.239 

 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 = 2.736 (BCF = 544.7)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.45E+009  hours   (1.438E+008 days)
    Half-Life from Model Lake : 3.764E+010  hours   (1.568E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       1.52e-005       0.979        1000       
   Water     7.76            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  6.98            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

    Click to predict properties on the Chemicalize site


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