ChemSpider 2D Image | (1-Butyl-4-hydroxy-4-phenyl-3-piperidinyl)(phenyl)methanone | C22H27NO2

(1-Butyl-4-hydroxy-4-phenyl-3-piperidinyl)(phenyl)methanone

  • Molecular FormulaC22H27NO2
  • Average mass337.455 Da
  • Monoisotopic mass337.204193 Da
  • ChemSpider ID2105094

More details:

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

(1-Butyl-4-hydroxy-4-phenyl-3-piperidinyl)(phenyl)methanon [German] [ACD/IUPAC Name]
(1-Butyl-4-hydroxy-4-phenyl-3-piperidinyl)(phenyl)methanone [ACD/IUPAC Name]
(1-Butyl-4-hydroxy-4-phényl-3-pipéridinyl)(phényl)méthanone [French] [ACD/IUPAC Name]
(1-Butyl-4-hydroxy-4-phenylpiperidin-3-yl)(phenyl)methanone
(1-Butyl-4-hydroxy-4-phenyl-piperidin-3-yl)-phenyl-methanone
Methanone, (1-butyl-4-hydroxy-4-phenyl-3-piperidinyl)phenyl- [ACD/Index Name]
(1-butyl-4-hydroxy-4-phenylpiperidin-3-yl)-phenylmethanone
13721-16-9 [RN]

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

BAS 01839782 [DBID]
CBDivE_006052 [DBID]
MLS000526621 [DBID]
SMR000117095 [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: 501.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 257.2±30.1 °C
    Index of Refraction: 1.576
    Molar Refractivity: 100.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 1.29
    ACD/BCF (pH 5.5): 1.75
    ACD/KOC (pH 5.5): 13.06
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 81.11
    ACD/KOC (pH 7.4): 604.16
    Polar Surface Area: 41 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 304.7±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-010  (Modified Grain method)
    Subcooled liquid VP: 4.99E-009 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):  45.07
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  180.08 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -11.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5691
   Biowin2 (Non-Linear Model)     :   0.3229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3064  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1760  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1112
   Biowin6 (MITI Non-Linear Model):   0.0233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1227
 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):  6.65E-007 Pa (4.99E-009 mm Hg)
  Log Koa (Koawin est  ): 15.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.51 
       Octanol/air (Koa) model:  1.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.3528 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8772
      Log Koc:  3.943 

 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 = 1.365 (BCF = 23.16)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.1E+010  hours   (1.291E+009 days)
    Half-Life from Model Lake : 3.381E+011  hours   (1.409E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       5.68e-005       1.82         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.54            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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