ChemSpider 2D Image | 1-(4-Chlorophenyl)-4-(2,4-dimethylbenzyl)piperazine | C19H23ClN2

1-(4-Chlorophenyl)-4-(2,4-dimethylbenzyl)piperazine

  • Molecular FormulaC19H23ClN2
  • Average mass314.852 Da
  • Monoisotopic mass314.154968 Da
  • ChemSpider ID667912

More details:

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

1-(4-Chlorophenyl)-4-(2,4-dimethylbenzyl)piperazine [ACD/IUPAC Name]
1-(4-Chlorophényl)-4-(2,4-diméthylbenzyl)pipérazine [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-4-(2,4-dimethylbenzyl)piperazin [German] [ACD/IUPAC Name]
Piperazine, 1-(4-chlorophenyl)-4-[(2,4-dimethylphenyl)methyl]- [ACD/Index Name]
1-(4-CHLOROPHENYL)-4-[(2,4-DIMETHYLPHENYL)METHYL]PIPERAZINE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 445.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 222.9±28.7 °C
Index of Refraction: 1.596
Molar Refractivity: 93.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 710.35
ACD/KOC (pH 5.5): 2305.27
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 3972.87
ACD/KOC (pH 7.4): 12892.93
Polar Surface Area: 6 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 275.6±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-007  (Modified Grain method)
    Subcooled liquid VP: 5.87E-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):  3.691
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.705E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -7.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1140
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6375  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5151  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2244
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6148
 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):  0.000783 Pa (5.87E-006 mm Hg)
  Log Koa (Koawin est  ): 12.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00383 
       Octanol/air (Koa) model:  0.526 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.122 
       Mackay model           :  0.235 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.6738 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.399E+004
      Log Koc:  4.869 

 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 = 3.306 (BCF = 2022)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.74E+005  hours   (2.392E+004 days)
    Half-Life from Model Lake : 6.262E+006  hours   (2.609E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.00228         1.45         1000       
   Water     2.8             4.32e+003    1000       
   Soil      76.2            8.64e+003    1000       
   Sediment  21              3.89e+004    0          
     Persistence Time: 8.88e+003 hr

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