ChemSpider 2D Image | 2-Phenyl-1-[2-(1-piperidinylcarbonyl)phenyl]ethanone | C20H21NO2

2-Phenyl-1-[2-(1-piperidinylcarbonyl)phenyl]ethanone

  • Molecular FormulaC20H21NO2
  • Average mass307.386 Da
  • Monoisotopic mass307.157227 Da
  • ChemSpider ID583837

More details:

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

2-Phenyl-1-[2-(1-piperidinylcarbonyl)phenyl]ethanon [German] [ACD/IUPAC Name]
2-Phenyl-1-[2-(1-piperidinylcarbonyl)phenyl]ethanone [ACD/IUPAC Name]
2-Phényl-1-[2-(1-pipéridinylcarbonyl)phényl]éthanone [French] [ACD/IUPAC Name]
2-phenyl-1-[2-(piperidin-1-ylcarbonyl)phenyl]ethanone
Ethanone, 2-phenyl-1-[2-(1-piperidinylcarbonyl)phenyl]- [ACD/Index Name]
2-phenyl-1-(2-(piperidine-1-carbonyl)phenyl)ethanone
2-PHENYL-1-(2-(PIPERIDINOCARBONYL)PHENYL)-1-ETHANONE
2-phenyl-1-[2-(piperidine-1-carbonyl)phenyl]ethan-1-one
2-Phenyl-1-[2-(piperidine-1-carbonyl)-phenyl]-ethanone
2-PHENYL-1-[2-(PIPERIDINE-1-CARBONYL)PHENYL]ETHANONE
More...

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

ZINC00031596 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 500.8±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 224.3±17.7 °C
    Index of Refraction: 1.596
    Molar Refractivity: 90.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 91.48
    ACD/KOC (pH 5.5): 882.13
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 91.48
    ACD/KOC (pH 7.4): 882.13
    Polar Surface Area: 37 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 266.8±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-008  (Modified Grain method)
    Subcooled liquid VP: 5.11E-007 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):  11.91
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.653E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -10.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0009
   Biowin2 (Non-Linear Model)     :   0.9630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3903  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1589
   Biowin6 (MITI Non-Linear Model):   0.0766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4862
 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):  6.81E-005 Pa (5.11E-007 mm Hg)
  Log Koa (Koawin est  ): 13.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.044 
       Octanol/air (Koa) model:  11.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.614 
       Mackay model           :  0.779 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9542 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.696 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8152
      Log Koc:  3.911 

 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 = 1.138 (BCF = 13.74)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.337E+008  hours   (2.64E+007 days)
    Half-Life from Model Lake : 6.913E+009  hours   (2.88E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       3.72e-005       7.34         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.804           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement