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ChemSpider 2D Image | 1-(3-Chlorobenzyl)-4-(4-chlorobenzyl)piperazine | C18H20Cl2N2

1-(3-Chlorobenzyl)-4-(4-chlorobenzyl)piperazine

  • Molecular FormulaC18H20Cl2N2
  • Average mass335.271 Da
  • Monoisotopic mass334.100342 Da
  • ChemSpider ID626000

More details:






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

1-(3-Chlorbenzyl)-4-(4-chlorbenzyl)piperazin [German] [ACD/IUPAC Name]
1-(3-Chlorobenzyl)-4-(4-chlorobenzyl)piperazine [ACD/IUPAC Name]
1-(3-Chlorobenzyl)-4-(4-chlorobenzyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]- [ACD/Index Name]
1-(4-Chloro-benzyl)-4-(3-chloro-benzyl)-piperazine
1-[(3-CHLOROPHENYL)METHYL]-4-[(4-CHLOROPHENYL)METHYL]PIPERAZINE
423153-88-2 [RN]

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

EU-0076248 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 427.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.4±27.3 °C
Index of Refraction: 1.613
Molar Refractivity: 93.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 64.26
ACD/KOC (pH 5.5): 301.14
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 951.99
ACD/KOC (pH 7.4): 4461.36
Polar Surface Area: 6 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 269.1±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-007  (Modified Grain method)
    Subcooled liquid VP: 3.94E-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):  15.58
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.077E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -8.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1874
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5354  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4573  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4094
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3763
 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):  0.000525 Pa (3.94E-006 mm Hg)
  Log Koa (Koawin est  ): 13.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00571 
       Octanol/air (Koa) model:  3.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.171 
       Mackay model           :  0.314 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.1879 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.635E+005
      Log Koc:  5.561 

 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 = 2.633 (BCF = 429.1)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.829E+007  hours   (1.179E+006 days)
    Half-Life from Model Lake : 3.086E+008  hours   (1.286E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       7.7e-005        1.3          1000       
   Water     3.76            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  3.77            3.89e+004    0          
     Persistence Time: 8.36e+003 hr




                    

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