ChemSpider 2D Image | 4-Biphenylyl(4-methyl-1-piperazinyl)methanone | C18H20N2O

4-Biphenylyl(4-methyl-1-piperazinyl)methanone

  • Molecular FormulaC18H20N2O
  • Average mass280.364 Da
  • Monoisotopic mass280.157562 Da
  • ChemSpider ID655980

More details:






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

4-Biphenylyl(4-methyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
4-Biphenylyl(4-methyl-1-piperazinyl)methanone [ACD/IUPAC Name]
4-Biphénylyl(4-méthyl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
Biphenyl-4-yl-(4-methyl-piperazin-1-yl)-methanone
Methanone, [1,1'-biphenyl]-4-yl(4-methyl-1-piperazinyl)- [ACD/Index Name]
(4-methylpiperazin-1-yl)-(4-phenylphenyl)methanone
1-([1,1'-biphenyl]-4-ylcarbonyl)-4-methylpiperazine
1-(4-biphenylylcarbonyl)-4-methylpiperazine
313371-49-2 [RN]
4-methylpiperazinyl 4-phenylphenyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03848696 [DBID]
BIM-0015608.P001 [DBID]
CBMicro_015518 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 451.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 198.5±21.1 °C
Index of Refraction: 1.589
Molar Refractivity: 84.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 2.07
ACD/KOC (pH 5.5): 24.90
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 33.60
ACD/KOC (pH 7.4): 404.56
Polar Surface Area: 24 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 250.9±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-008  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  268.3
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  349.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.682E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -11.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7470
   Biowin2 (Non-Linear Model)     :   0.7850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2926  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0731
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0070
 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):  0.000192 Pa (1.44E-006 mm Hg)
  Log Koa (Koawin est  ): 13.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0156 
       Octanol/air (Koa) model:  3.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.361 
       Mackay model           :  0.556 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.5284 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.074 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.458 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.761E+004
      Log Koc:  4.246 

 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 = 0.899 (BCF = 7.933)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.119E+009  hours   (1.716E+008 days)
    Half-Life from Model Lake : 4.494E+010  hours   (1.872E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       3.82e-006       2.15         1000       
   Water     21.6            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.0921          8.1e+003     0          
     Persistence Time: 1.46e+003 hr




                    

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