ChemSpider 2D Image | 1-[4-(Benzyloxy)-3-methoxybenzyl]-4-(2,3-dimethylphenyl)piperazine | C27H32N2O2

1-[4-(Benzyloxy)-3-methoxybenzyl]-4-(2,3-dimethylphenyl)piperazine

  • Molecular FormulaC27H32N2O2
  • Average mass416.555 Da
  • Monoisotopic mass416.246368 Da
  • ChemSpider ID2121942

More details:

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

1-[4-(Benzyloxy)-3-methoxybenzyl]-4-(2,3-dimethylphenyl)piperazin [German] [ACD/IUPAC Name]
1-[4-(Benzyloxy)-3-methoxybenzyl]-4-(2,3-dimethylphenyl)piperazine [ACD/IUPAC Name]
1-[4-(Benzyloxy)-3-méthoxybenzyl]-4-(2,3-diméthylphényl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(2,3-dimethylphenyl)-4-[[3-methoxy-4-(phenylmethoxy)phenyl]methyl]- [ACD/Index Name]
1-(2,3-dimethylphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine
1-(4-Benzyloxy-3-methoxy-benzyl)-4-(2,3-dimethyl-phenyl)-piperazine
415921-76-5 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 563.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 153.5±27.3 °C
    Index of Refraction: 1.596
    Molar Refractivity: 126.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.61
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 258.12
    ACD/KOC (pH 5.5): 782.79
    ACD/LogD (pH 7.4): 5.11
    ACD/BCF (pH 7.4): 4245.15
    ACD/KOC (pH 7.4): 12874.23
    Polar Surface Area: 25 Å2
    Polarizability: 50.2±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 372.3±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.18E-011  (Modified Grain method)
    Subcooled liquid VP: 9.06E-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):  0.2205
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.046632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.785E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -10.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6400
   Biowin2 (Non-Linear Model)     :   0.5244
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5251  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6928  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1651
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1070
 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):  1.21E-006 Pa (9.06E-009 mm Hg)
  Log Koa (Koawin est  ): 16.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48 
       Octanol/air (Koa) model:  7.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 324.2213 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.753 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.702E+005
      Log Koc:  5.987 

 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 = 3.851 (BCF = 7098)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.729E+009  hours   (7.206E+007 days)
    Half-Life from Model Lake : 1.887E+010  hours   (7.861E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.000104        0.792        1000       
   Water     1.32            4.32e+003    1000       
   Soil      61.8            8.64e+003    1000       
   Sediment  36.9            3.89e+004    0          
     Persistence Time: 1.25e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement