ChemSpider 2D Image | 4-Biphenylyl(1-piperidinyl)methanone | C18H19NO

4-Biphenylyl(1-piperidinyl)methanone

  • Molecular FormulaC18H19NO
  • Average mass265.350 Da
  • Monoisotopic mass265.146667 Da
  • ChemSpider ID689845

More details:






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

4-Biphenylyl(1-piperidinyl)methanon [German] [ACD/IUPAC Name]
4-Biphenylyl(1-piperidinyl)methanone [ACD/IUPAC Name]
4-Biphénylyl(1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [1,1'-biphenyl]-4-yl-1-piperidinyl- [ACD/Index Name]
(4-phenylphenyl)-piperidin-1-ylmethanone
1-([1,1'-biphenyl]-4-ylcarbonyl)piperidine
1-(4-biphenylylcarbonyl)piperidine
1-{[1,1'-biphenyl]-4-carbonyl}piperidine
316143-33-6 [RN]
4-phenylphenyl piperidyl ketone

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

CBDivE_009151 [DBID]
ZINC00288219 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 445.0±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 208.9±14.1 °C
    Index of Refraction: 1.589
    Molar Refractivity: 80.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 390.86
    ACD/KOC (pH 5.5): 2494.42
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 390.86
    ACD/KOC (pH 7.4): 2494.42
    Polar Surface Area: 20 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 239.8±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) =  3.85
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  417.54  (Adapted Stein & Brown method)
        Melting Pt (deg C):  151.19  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.61E-007  (Modified Grain method)
        Subcooled liquid VP: 3.1E-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):  9.938
           log Kow used: 3.85 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.515 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.45E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.657E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.85  (KowWin est)
      Log Kaw used:  -7.462  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.312
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9595
       Biowin2 (Non-Linear Model)     :   0.9766
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5806  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6752  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2219
       Biowin6 (MITI Non-Linear Model):   0.1208
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9725
     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):  0.000413 Pa (3.1E-006 mm Hg)
      Log Koa (Koawin est  ): 11.312
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00726 
           Octanol/air (Koa) model:  0.0504 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.208 
           Mackay model           :  0.367 
           Octanol/air (Koa) model:  0.801 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  35.1347 E-12 cm3/molecule-sec
          Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.653 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.288 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.564E+004
          Log Koc:  4.409 
    
     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 = 2.267 (BCF = 184.9)
           log Kow used: 3.85 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.129E+006  hours   (4.703E+004 days)
        Half-Life from Model Lake : 1.231E+007  hours   (5.13E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              23.72  percent
        Total biodegradation:        0.27  percent
        Total sludge adsorption:    23.45  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       0.00785         7.31         1000       
       Water     11.3            900          1000       
       Soil      86.8            1.8e+003     1000       
       Sediment  1.87            8.1e+003     0          
         Persistence Time: 1.84e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement