ChemSpider 2D Image | 1-(4-Biphenylylmethyl)-4-(2,3-dimethylphenyl)piperazine | C25H28N2

1-(4-Biphenylylmethyl)-4-(2,3-dimethylphenyl)piperazine

  • Molecular FormulaC25H28N2
  • Average mass356.503 Da
  • Monoisotopic mass356.225250 Da
  • ChemSpider ID1151652

More details:

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

1-(4-Biphenylylmethyl)-4-(2,3-dimethylphenyl)piperazin [German] [ACD/IUPAC Name]
1-(4-Biphenylylmethyl)-4-(2,3-dimethylphenyl)piperazine [ACD/IUPAC Name]
1-(4-Biphénylylméthyl)-4-(2,3-diméthylphényl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-([1,1'-biphenyl]-4-ylmethyl)-4-(2,3-dimethylphenyl)- [ACD/Index Name]
1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine
1-(biphenyl-4-ylmethyl)-4-(2,3-dimethylphenyl)piperazine
1-Biphenyl-4-ylmethyl-4-(2,3-dimethyl-phenyl)-piperazine
414875-77-7 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 519.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 235.9±17.9 °C
    Index of Refraction: 1.606
    Molar Refractivity: 113.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.98
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 566.08
    ACD/KOC (pH 5.5): 1357.92
    ACD/LogD (pH 7.4): 5.58
    ACD/BCF (pH 7.4): 9602.14
    ACD/KOC (pH 7.4): 23033.65
    Polar Surface Area: 6 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 328.9±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-010  (Modified Grain method)
    Subcooled liquid VP: 6.28E-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):  0.2301
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.553E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -8.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4047
   Biowin2 (Non-Linear Model)     :   0.0280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7740  (months      )
   Biowin4 (Primary Survey Model) :   2.6252  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3134
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4715
 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):  8.37E-006 Pa (6.28E-008 mm Hg)
  Log Koa (Koawin est  ): 14.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.358 
       Octanol/air (Koa) model:  66.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.6943 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.241 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.762E+006
      Log Koc:  6.246 

 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 = 4.168 (BCF = 1.472e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.88E+006  hours   (2.45E+005 days)
    Half-Life from Model Lake : 6.415E+007  hours   (2.673E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.0045          0.808        1000       
   Water     2.01            1.44e+003    1000       
   Soil      40.1            2.88e+003    1000       
   Sediment  57.9            1.3e+004     0          
     Persistence Time: 4.81e+003 hr

    Click to predict properties on the Chemicalize site


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