ChemSpider 2D Image | 1-[4-(3-Hydroxyphenyl)-4-piperidinyl]-1-propanone | C14H19NO2

1-[4-(3-Hydroxyphenyl)-4-piperidinyl]-1-propanone

  • Molecular FormulaC14H19NO2
  • Average mass233.306 Da
  • Monoisotopic mass233.141586 Da
  • ChemSpider ID141571

More details:

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

1-[4-(3-Hydroxyphenyl)-4-piperidinyl]-1-propanon [German] [ACD/IUPAC Name]
1-[4-(3-Hydroxyphenyl)-4-piperidinyl]-1-propanone [ACD/IUPAC Name]
1-[4-(3-Hydroxyphényl)-4-pipéridinyl]-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-(4-(3-hydroxyphenyl)-4-piperidinyl)-
1-Propanone, 1-[4-(3-hydroxyphenyl)-4-piperidinyl]- [ACD/Index Name]
1-(4-(3-Hydroxyphenyl)piperidin-4-yl)propan-1-one
15847-72-0 [RN]
1955-46-0 [RN]
1-Propanone,1-[4-(3-hydroxyphenyl)-4-piperidinyl]-
Norketobemidone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 402.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 197.0±28.7 °C
Index of Refraction: 1.542
Molar Refractivity: 66.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): -1.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 49 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 211.3±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-007  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  3.779e+004
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9274e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.563E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -11.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7290
   Biowin2 (Non-Linear Model)     :   0.3865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4625
   Biowin6 (MITI Non-Linear Model):   0.2895
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5474
 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):  0.00179 Pa (1.34E-005 mm Hg)
  Log Koa (Koawin est  ): 13.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00168 
       Octanol/air (Koa) model:  2.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0572 
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.1241 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3025
      Log Koc:  3.481 

 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 = 0.631 (BCF = 4.274)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.933E+009  hours   (2.889E+008 days)
    Half-Life from Model Lake : 7.563E+010  hours   (3.151E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       1.46e-006       1.53         1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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