ChemSpider 2D Image | 1-[(1-phenylcyclopentyl)carbonyl]piperidine | C17H23NO

1-[(1-phenylcyclopentyl)carbonyl]piperidine

  • Molecular FormulaC17H23NO
  • Average mass257.371 Da
  • Monoisotopic mass257.177979 Da
  • ChemSpider ID680843

More details:

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

(1-Phenylcyclopentyl)(1-piperidinyl)methanon [German] [ACD/IUPAC Name]
(1-Phenylcyclopentyl)(1-piperidinyl)methanone [ACD/IUPAC Name]
(1-Phénylcyclopentyl)(1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
(1-Phenyl-cyclopentyl)-piperidin-1-yl-methanone
1-[(1-phenylcyclopentyl)carbonyl]piperidine
Methanone, (1-phenylcyclopentyl)-1-piperidinyl- [ACD/Index Name]
(1-phenylcyclopentyl)(piperidin-1-yl)methanone
(1-phenylcyclopentyl)-piperidin-1-ylmethanone
1-(1-Phenylcyclopentanecarbonyl)piperidine
102207-07-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01228943 [DBID]
ZINC00270890 [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: 417.5±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 170.1±13.5 °C
    Index of Refraction: 1.562
    Molar Refractivity: 76.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 370.57
    ACD/KOC (pH 5.5): 2401.05
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 370.57
    ACD/KOC (pH 7.4): 2401.06
    Polar Surface Area: 20 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 236.1±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-006  (Modified Grain method)
    Subcooled liquid VP: 3.28E-005 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):  4.362
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.337E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -6.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7793
   Biowin2 (Non-Linear Model)     :   0.8929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3593
   Biowin6 (MITI Non-Linear Model):   0.2911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4051
 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):  0.00437 Pa (3.28E-005 mm Hg)
  Log Koa (Koawin est  ): 10.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000686 
       Octanol/air (Koa) model:  0.0204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0242 
       Mackay model           :  0.052 
       Octanol/air (Koa) model:  0.62 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.4988 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.34E+004
      Log Koc:  4.524 

 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 = 2.630 (BCF = 426.5)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.527E+005  hours   (6364 days)
    Half-Life from Model Lake : 1.666E+006  hours   (6.943E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.0372          6.34         1000       
   Water     11.3            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  5.6             8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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