ChemSpider 2D Image | 1-[4-(Benzyloxy)benzyl]-4-(3-chlorophenyl)piperazine | C24H25ClN2O

1-[4-(Benzyloxy)benzyl]-4-(3-chlorophenyl)piperazine

  • Molecular FormulaC24H25ClN2O
  • Average mass392.921 Da
  • Monoisotopic mass392.165527 Da
  • ChemSpider ID2122676

More details:

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

1-[4-(Benzyloxy)benzyl]-4-(3-chlorophenyl)piperazine [ACD/IUPAC Name]
1-[4-(Benzyloxy)benzyl]-4-(3-chlorophényl)pipérazine [French] [ACD/IUPAC Name]
1-[4-(Benzyloxy)benzyl]-4-(3-chlorphenyl)piperazin [German] [ACD/IUPAC Name]
Piperazine, 1-(3-chlorophenyl)-4-[[4-(phenylmethoxy)phenyl]methyl]- [ACD/Index Name]
1-(3-CHLOROPHENYL)-4-[(4-PHENYLMETHOXYPHENYL)METHYL]PIPERAZINE
1-{[4-(BENZYLOXY)PHENYL]METHYL}-4-(3-CHLOROPHENYL)PIPERAZINE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 541.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 281.3±30.1 °C
Index of Refraction: 1.621
Molar Refractivity: 115.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 1632.05
ACD/KOC (pH 5.5): 4253.91
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8627.11
ACD/KOC (pH 7.4): 22486.36
Polar Surface Area: 16 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 327.7±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-010  (Modified Grain method)
    Subcooled liquid VP: 4.68E-008 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):  0.3179
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.652E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -9.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2275
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5785  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6215  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3507
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0550
 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):  6.24E-006 Pa (4.68E-008 mm Hg)
  Log Koa (Koawin est  ): 15.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.481 
       Octanol/air (Koa) model:  671 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.2591 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.935 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.911E+005
      Log Koc:  5.898 

 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 = 3.840 (BCF = 6922)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.635E+008  hours   (6.811E+006 days)
    Half-Life from Model Lake : 1.783E+009  hours   (7.43E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.000199        0.998        1000       
   Water     1.34            4.32e+003    1000       
   Soil      61.8            8.64e+003    1000       
   Sediment  36.8            3.89e+004    0          
     Persistence Time: 1.24e+004 hr

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