ChemSpider 2D Image | 1-(2-Methylbenzyl)-4-(3-methylbenzyl)piperazine | C20H26N2

1-(2-Methylbenzyl)-4-(3-methylbenzyl)piperazine

  • Molecular FormulaC20H26N2
  • Average mass294.434 Da
  • Monoisotopic mass294.209595 Da
  • ChemSpider ID3790440

More details:






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

1-(2-Methylbenzyl)-4-(3-methylbenzyl)piperazin [German] [ACD/IUPAC Name]
1-(2-Methylbenzyl)-4-(3-methylbenzyl)piperazine [ACD/IUPAC Name]
1-(2-Méthylbenzyl)-4-(3-méthylbenzyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(2-methylphenyl)methyl]-4-[(3-methylphenyl)methyl]- [ACD/Index Name]
1-(3-Methyl-benzyl)-4-(2-methyl-benzyl)-piperazine
1-[(2-METHYLPHENYL)METHYL]-4-[(3-METHYLPHENYL)METHYL]PIPERAZINE
438485-66-6 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 410.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 182.4±15.2 °C
Index of Refraction: 1.589
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 17.78
ACD/KOC (pH 5.5): 93.19
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 501.83
ACD/KOC (pH 7.4): 2630.41
Polar Surface Area: 6 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 277.7±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-007  (Modified Grain method)
    Subcooled liquid VP: 8.73E-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):  39.75
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.474E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -8.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3062
   Biowin2 (Non-Linear Model)     :   0.0114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8892  (months      )
   Biowin4 (Primary Survey Model) :   2.7099  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2173
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3153
 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):  0.00116 Pa (8.73E-006 mm Hg)
  Log Koa (Koawin est  ): 12.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00258 
       Octanol/air (Koa) model:  0.964 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0852 
       Mackay model           :  0.171 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.2306 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.711E+005
      Log Koc:  5.569 

 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 = 2.483 (BCF = 304)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.195E+007  hours   (4.977E+005 days)
    Half-Life from Model Lake : 1.303E+008  hours   (5.43E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.000426        1.22         1000       
   Water     8.38            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.45            1.3e+004     0          
     Persistence Time: 2.93e+003 hr




                    

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