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ChemSpider 2D Image | (4-Benzyl-1-piperidinyl)(cyclohexyl)methanone | C19H27NO

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

  • Molecular FormulaC19H27NO
  • Average mass285.424 Da
  • Monoisotopic mass285.209259 Da
  • ChemSpider ID955834

More details:






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

(4-Benzyl-1-piperidinyl)(cyclohexyl)methanon [German] [ACD/IUPAC Name]
(4-Benzyl-1-piperidinyl)(cyclohexyl)methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipéridinyl)(cyclohexyl)méthanone [French] [ACD/IUPAC Name]
Methanone, cyclohexyl[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
(4-benzylpiperidin-1-yl)(cyclohexyl)methanone
(4-benzylpiperidin-1-yl)-cyclohexylmethanone
(4-Benzyl-piperidin-1-yl)-cyclohexyl-methanone
401642-35-1 [RN]
4-benzyl-1-(cyclohexylcarbonyl)piperidine
4-BENZYL-1-CYCLOHEXANECARBONYLPIPERIDINE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 443.5±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 180.1±10.7 °C
Index of Refraction: 1.551
Molar Refractivity: 86.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1272.28
ACD/KOC (pH 5.5): 5805.75
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1272.28
ACD/KOC (pH 7.4): 5805.76
Polar Surface Area: 20 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 269.6±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-007  (Modified Grain method)
    Subcooled liquid VP: 7.3E-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):  0.4701
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.627E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -6.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0046
   Biowin2 (Non-Linear Model)     :   0.9824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4614  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5777  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1774
   Biowin6 (MITI Non-Linear Model):   0.0771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1138
 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):  0.000973 Pa (7.3E-006 mm Hg)
  Log Koa (Koawin est  ): 11.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00308 
       Octanol/air (Koa) model:  0.104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.1 
       Mackay model           :  0.198 
       Octanol/air (Koa) model:  0.892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.2516 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.134E+005
      Log Koc:  5.055 

 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 = 3.359 (BCF = 2283)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.159E+004  hours   (3816 days)
    Half-Life from Model Lake : 9.993E+005  hours   (4.164E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.0437          4.91         1000       
   Water     7.55            900          1000       
   Soil      61.8            1.8e+003     1000       
   Sediment  30.6            8.1e+003     0          
     Persistence Time: 2.13e+003 hr




                    

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