ChemSpider 2D Image | [4-(Diphenylmethyl)-1-piperazinyl](2-methylphenyl)methanone | C25H26N2O

[4-(Diphenylmethyl)-1-piperazinyl](2-methylphenyl)methanone

  • Molecular FormulaC25H26N2O
  • Average mass370.487 Da
  • Monoisotopic mass370.204498 Da
  • ChemSpider ID911631

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

[4-(Diphenylmethyl)-1-piperazinyl](2-methylphenyl)methanon [German] [ACD/IUPAC Name]
[4-(Diphenylmethyl)-1-piperazinyl](2-methylphenyl)methanone [ACD/IUPAC Name]
[4-(Diphénylméthyl)-1-pipérazinyl](2-méthylphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(diphenylmethyl)-1-piperazinyl](2-methylphenyl)- [ACD/Index Name]
(4-benzhydrylpiperazin-1-yl)-(2-methylphenyl)methanone
(4-Benzhydryl-piperazin-1-yl)-o-tolyl-methanone
[4-(diphenylmethyl)piperazin-1-yl](2-methylphenyl)methanone
1-(diphenylmethyl)-4-(2-methylbenzoyl)piperazine
1-benzhydryl-4-(2-methylbenzoyl)piperazine
353467-15-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11369170 [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: 519.9±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: 214.8±22.5 °C
    Index of Refraction: 1.619
    Molar Refractivity: 113.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 361.12
    ACD/KOC (pH 5.5): 2144.30
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 501.26
    ACD/KOC (pH 7.4): 2976.43
    Polar Surface Area: 24 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 324.0±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-010  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  1.198
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.487E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -12.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8869
   Biowin2 (Non-Linear Model)     :   0.9162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0406  (months      )
   Biowin4 (Primary Survey Model) :   3.1719  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1226
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5250
 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):  2.61E-006 Pa (1.96E-008 mm Hg)
  Log Koa (Koawin est  ): 16.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  4.27E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.8585 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.278E+006
      Log Koc:  6.107 

 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 = 2.536 (BCF = 343.6)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.054E+010  hours   (2.106E+009 days)
    Half-Life from Model Lake : 5.513E+011  hours   (2.297E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       6.66e-006       1.78         1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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