ChemSpider 2D Image | 1,1'-Piperazine-1,4-diylbis[3-(2-methylphenoxy)propan-2-ol] | C24H34N2O4

1,1'-Piperazine-1,4-diylbis[3-(2-methylphenoxy)propan-2-ol]

  • Molecular FormulaC24H34N2O4
  • Average mass414.538 Da
  • Monoisotopic mass414.251862 Da
  • ChemSpider ID2154239

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

1,1'-(1,4-Piperazindiyl)bis[3-(2-methylphenoxy)-2-propanol] [German] [ACD/IUPAC Name]
1,1'-(1,4-Piperazinediyl)bis[3-(2-methylphenoxy)-2-propanol] [ACD/IUPAC Name]
1,1'-(1,4-Pipérazinediyl)bis[3-(2-méthylphénoxy)-2-propanol] [French] [ACD/IUPAC Name]
1,1'-Piperazine-1,4-diylbis[3-(2-methylphenoxy)propan-2-ol]
1,4-Piperazinediethanol, α,α'-bis[(2-methylphenoxy)methyl]- [ACD/Index Name]
1-[4-(2-Hydroxy-3-o-tolyloxy-propyl)-piperazin-1-yl]-3-o-tolyloxy-propan-2-ol
1-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
1-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazino]-3-(2-methylphenoxy)propan-2-ol
1-{4-[2-hydroxy-3-(2-methylphenoxy)propyl]-1-piperazinyl}-3-(2-methylphenoxy)-2-propanol
1-{4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl}-3-(2-methylphenoxy)propan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01813968 [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: 594.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±3.0 kJ/mol
    Flash Point: 313.1±30.1 °C
    Index of Refraction: 1.570
    Molar Refractivity: 118.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 11.39
    ACD/KOC (pH 5.5): 83.54
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 190.59
    ACD/KOC (pH 7.4): 1398.29
    Polar Surface Area: 65 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 361.8±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-014  (Modified Grain method)
    Subcooled liquid VP: 4.56E-012 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):  187.5
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2377.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-018  atm-m3/mole
   Group Method:   1.07E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.553E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -16.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8303
   Biowin2 (Non-Linear Model)     :   0.6371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8275  (months      )
   Biowin4 (Primary Survey Model) :   2.9497  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3458
   Biowin6 (MITI Non-Linear Model):   0.0811
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9068
 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):  6.08E-010 Pa (4.56E-012 mm Hg)
  Log Koa (Koawin est  ): 18.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93E+003 
       Octanol/air (Koa) model:  1.85E+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 = 283.9387 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.122 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    :  1852
      Log Koc:  3.268 

 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 = 0.571 (BCF = 3.725)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.192E+015  hours   (4.967E+013 days)
    Half-Life from Model Lake :   1.3E+016  hours   (5.419E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       1.7e-006        0.904        1000       
   Water     14.8            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  0.124           1.3e+004     0          
     Persistence Time: 2.36e+003 hr

    Click to predict properties on the Chemicalize site


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