ChemSpider 2D Image | 1-(3,4-Dichlorobenzyl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine | C20H22Cl2N2

1-(3,4-Dichlorobenzyl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine

  • Molecular FormulaC20H22Cl2N2
  • Average mass361.308 Da
  • Monoisotopic mass360.115997 Da
  • ChemSpider ID911051

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(3,4-Dichlorbenzyl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazin [German] [ACD/IUPAC Name]
1-(3,4-Dichlorobenzyl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine [ACD/IUPAC Name]
1-(3,4-Dichlorobenzyl)-4-[(2E)-3-phényl-2-propén-1-yl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(3,4-dichlorophenyl)methyl]-4-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
1-(3,4-dichlorobenzyl)-4-(3-phenyl-2-propen-1-yl)piperazine
1-(3,4-Dichloro-benzyl)-4-(3-phenyl-allyl)-piperazine
1-(3,4-dichlorobenzyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
1-[(3,4-dichlorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
414891-02-4 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 485.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 247.4±28.7 °C
    Index of Refraction: 1.622
    Molar Refractivity: 104.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 105.13
    ACD/KOC (pH 5.5): 356.73
    ACD/LogD (pH 7.4): 4.83
    ACD/BCF (pH 7.4): 2522.35
    ACD/KOC (pH 7.4): 8559.23
    Polar Surface Area: 6 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 297.2±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-008  (Modified Grain method)
    Subcooled liquid VP: 8.65E-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):  2.4
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.101E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -8.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0717
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4999  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4247  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3694
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2719
 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):  0.000115 Pa (8.65E-007 mm Hg)
  Log Koa (Koawin est  ): 14.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.026 
       Octanol/air (Koa) model:  27.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.484 
       Mackay model           :  0.675 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.3368 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 258.9368 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.511 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.741 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.58 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.262E+006
      Log Koc:  6.101 

 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 = 3.223 (BCF = 1672)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.032E+007  hours   (1.68E+006 days)
    Half-Life from Model Lake : 4.399E+008  hours   (1.833E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       8.59e-005       0.815        1000       
   Water     2.75            4.32e+003    1000       
   Soil      80.6            8.64e+003    1000       
   Sediment  16.6            3.89e+004    0          
     Persistence Time: 9.66e+003 hr

    Click to predict properties on the Chemicalize site


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