ChemSpider 2D Image | (4-Benzyl-1-piperidinyl)(4-biphenylyl)methanone | C25H25NO

(4-Benzyl-1-piperidinyl)(4-biphenylyl)methanone

  • Molecular FormulaC25H25NO
  • Average mass355.472 Da
  • Monoisotopic mass355.193604 Da
  • ChemSpider ID1136673

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

(4-Benzyl-1-piperidinyl)(4-biphenylyl)methanon [German] [ACD/IUPAC Name]
(4-Benzyl-1-piperidinyl)(4-biphenylyl)methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipéridinyl)(4-biphénylyl)méthanone [French] [ACD/IUPAC Name]
(4-Benzyl-piperidin-1-yl)-biphenyl-4-yl-methanone
Methanone, [1,1'-biphenyl]-4-yl[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
(4-benzylpiperidin-1-yl)-(4-phenylphenyl)methanone
(4-benzylpiperidin-1-yl)(biphenyl-4-yl)methanone
260428-10-2 [RN]
4-benzyl-1-(4-biphenylylcarbonyl)piperidine
4-benzylpiperidyl 4-phenylphenyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00541289 [DBID]
EU-0036159 [DBID]
ZINC01197678 [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: 539.6±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 250.0±15.5 °C
    Index of Refraction: 1.608
    Molar Refractivity: 110.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 5.39
    ACD/BCF (pH 5.5): 7382.17
    ACD/KOC (pH 5.5): 20437.94
    ACD/LogD (pH 7.4): 5.39
    ACD/BCF (pH 7.4): 7382.17
    ACD/KOC (pH 7.4): 20437.94
    Polar Surface Area: 20 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 318.1±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-010  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  0.04499
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0052353 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.715E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -8.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0993
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4815  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0681
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1938
 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):  2.05E-006 Pa (1.54E-008 mm Hg)
  Log Koa (Koawin est  ): 14.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46 
       Octanol/air (Koa) model:  63.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.3256 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.75E+006
      Log Koc:  6.243 

 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 = 3.904 (BCF = 8009)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  9.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.218E+007  hours   (5.077E+005 days)
    Half-Life from Model Lake : 1.329E+008  hours   (5.538E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       0.0219          5.93         1000       
   Water     3.51            900          1000       
   Soil      46.3            1.8e+003     1000       
   Sediment  50.2            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

    Click to predict properties on the Chemicalize site


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