ChemSpider 2D Image | 1-[2-(2,4-Dichlorophenoxy)ethyl]piperazine | C12H16Cl2N2O

1-[2-(2,4-Dichlorophenoxy)ethyl]piperazine

  • Molecular FormulaC12H16Cl2N2O
  • Average mass275.174 Da
  • Monoisotopic mass274.063965 Da
  • ChemSpider ID782289

More details:

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

1-[2-(2,4-Dichlorophenoxy)ethyl]piperazine [ACD/IUPAC Name]
1-[2-(2,4-Dichlorophénoxy)éthyl]pipérazine [French] [ACD/IUPAC Name]
1-[2-(2,4-Dichlorphenoxy)ethyl]piperazin [German] [ACD/IUPAC Name]
Piperazine, 1-[2-(2,4-dichlorophenoxy)ethyl]- [ACD/Index Name]
1-[2-(2,4-Dichloro-phenoxy)-ethyl]-piperazine
1-[2-(2,4-dichlorophenoxy)ethyl]piperazine hydrochloride
2,4-dichloro-1-(2-piperazinylethoxy)benzene
401509-33-9 [RN]
AC1LHXEQ
AGN-PC-0JXQ4L
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 395.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.6±3.0 kJ/mol
    Flash Point: 193.2±27.9 °C
    Index of Refraction: 1.546
    Molar Refractivity: 70.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 0.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.09
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 2.35
    ACD/KOC (pH 7.4): 21.22
    Polar Surface Area: 25 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 223.4±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-006  (Modified Grain method)
    Subcooled liquid VP: 8.53E-005 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):  1452
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9691.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-011  atm-m3/mole
   Group Method:   7.92E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.840E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -9.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3322
   Biowin2 (Non-Linear Model)     :   0.0220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8894  (months      )
   Biowin4 (Primary Survey Model) :   2.9524  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2519
   Biowin6 (MITI Non-Linear Model):   0.0295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4024
 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):  0.0114 Pa (8.53E-005 mm Hg)
  Log Koa (Koawin est  ): 11.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000264 
       Octanol/air (Koa) model:  0.106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00944 
       Mackay model           :  0.0207 
       Octanol/air (Koa) model:  0.895 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.9788 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5600
      Log Koc:  3.748 

 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 = 1.174 (BCF = 14.93)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.226E+008  hours   (5.11E+006 days)
    Half-Life from Model Lake : 1.338E+009  hours   (5.574E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       4.73e-005       1.22         1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

    Click to predict properties on the Chemicalize site


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