ChemSpider 2D Image | 1,4-Bis(4-ethylbenzyl)piperazine | C22H30N2

1,4-Bis(4-ethylbenzyl)piperazine

  • Molecular FormulaC22H30N2
  • Average mass322.487 Da
  • Monoisotopic mass322.240906 Da
  • ChemSpider ID1123627

More details:

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

1,4-Bis(4-ethylbenzyl)piperazin [German] [ACD/IUPAC Name]
1,4-Bis(4-ethylbenzyl)piperazine [ACD/IUPAC Name]
1,4-Bis(4-éthylbenzyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1,4-bis[(4-ethylphenyl)methyl]- [ACD/Index Name]
1,4-Bis-(4-ethyl-benzyl)-piperazine
1,4-bis[(4-ethylphenyl)methyl]piperazine
428837-80-3 [RN]

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

ChemDiv3_002967 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 434.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 193.2±15.2 °C
    Index of Refraction: 1.577
    Molar Refractivity: 103.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 37.67
    ACD/KOC (pH 5.5): 151.40
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1186.68
    ACD/KOC (pH 7.4): 4768.67
    Polar Surface Area: 6 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 310.8±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35E-008  (Modified Grain method)
    Subcooled liquid VP: 2.37E-006 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):  3.943
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.986E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -8.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2928
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8272  (months      )
   Biowin4 (Primary Survey Model) :   2.6694  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4943
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9745
 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):  0.000316 Pa (2.37E-006 mm Hg)
  Log Koa (Koawin est  ): 13.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00949 
       Octanol/air (Koa) model:  5.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.255 
       Mackay model           :  0.432 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.1167 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.357E+006
      Log Koc:  6.133 

 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 = 3.239 (BCF = 1734)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.104E+006  hours   (2.96E+005 days)
    Half-Life from Model Lake :  7.75E+007  hours   (3.229E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.000767        1.25         1000       
   Water     5.75            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  22.7            1.3e+004     0          
     Persistence Time: 3.59e+003 hr

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