ChemSpider 2D Image | 1-(4-Chlorobenzyl)piperazine | C11H15ClN2

1-(4-Chlorobenzyl)piperazine

  • Molecular FormulaC11H15ClN2
  • Average mass210.703 Da
  • Monoisotopic mass210.092377 Da
  • ChemSpider ID118821

More details:

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

1-(4-Chlorbenzyl)piperazin [German] [ACD/IUPAC Name]
1-(4-Chlorobenzyl)piperazine [ACD/IUPAC Name]
1-(4-Chlorobenzyl)pipérazine [French] [ACD/IUPAC Name]
1-[(4-Chlorophenyl)Methyl]Piperazine
23145-88-2 [RN]
Piperazine, 1-((4-chlorophenyl)methyl)-
Piperazine, 1-[(4-chlorophenyl)methyl]- [ACD/Index Name]
[(4-chlorophenyl)methyl]piperazine
[23145-88-2] [RN]
1-(4-chloro benzyl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00040791 [DBID]
650218_ALDRICH [DBID]
652822_ALDRICH [DBID]
A2334/0098507 [DBID]
BAS 01375863 [DBID]
CCRIS 4693 [DBID]
ChemDiv3_001824 [DBID]
EU-0006924 [DBID]
NCIOpen2_005665 [DBID]
NSC89466 [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: 303.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 137.5±23.7 °C
Index of Refraction: 1.560
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): -1.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.65
Polar Surface Area: 15 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 183.8±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000179  (Modified Grain method)
    Subcooled liquid VP: 0.000993 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):  1.221e+004
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79689 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.065E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -7.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4134
   Biowin2 (Non-Linear Model)     :   0.0426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2966  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1337  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0960
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3329
 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):  0.132 Pa (0.000993 mm Hg)
  Log Koa (Koawin est  ): 9.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-005 
       Octanol/air (Koa) model:  0.0012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000818 
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  0.0874 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.0934 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4377
      Log Koc:  3.641 

 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 = 0.659 (BCF = 4.557)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.941E+006  hours   (1.225E+005 days)
    Half-Life from Model Lake : 3.208E+007  hours   (1.337E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.00293         1.41         1000       
   Water     27.9            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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