ChemSpider 2D Image | 1-{4-[2-Hydroxy-3-(1-piperidinyl)propoxy]phenyl}ethanone | C16H23NO3

1-{4-[2-Hydroxy-3-(1-piperidinyl)propoxy]phenyl}ethanone

  • Molecular FormulaC16H23NO3
  • Average mass277.359 Da
  • Monoisotopic mass277.167786 Da
  • ChemSpider ID2866951

More details:






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

1-{4-[2-Hydroxy-3-(1-piperidinyl)propoxy]phenyl}ethanon [German] [ACD/IUPAC Name]
1-{4-[2-Hydroxy-3-(1-piperidinyl)propoxy]phenyl}ethanone [ACD/IUPAC Name]
1-{4-[2-Hydroxy-3-(1-pipéridinyl)propoxy]phényl}éthanone [French] [ACD/IUPAC Name]
1-{4-[2-Hydroxy-3-(piperidin-1-yl)propoxy]phenyl}ethanone
Ethanone, 1-[4-[2-hydroxy-3-(1-piperidinyl)propoxy]phenyl]- [ACD/Index Name]
1-(4-(2-hydroxy-3-(piperidin-1-yl)propoxy)phenyl)ethanone
1-[4-(2-Hydroxy-3-piperidin-1-yl-propoxy)-phenyl]-ethanone
214627-88-0 [RN]
CHEMBL147997

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 448.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 224.9±25.9 °C
Index of Refraction: 1.541
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): -0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.96
Polar Surface Area: 50 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 249.4±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-008  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  5250
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68573 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-014  atm-m3/mole
   Group Method:   2.74E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.307E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -12.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7077
   Biowin2 (Non-Linear Model)     :   0.4404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4108  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3439  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4563
   Biowin6 (MITI Non-Linear Model):   0.3276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4951
 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):  4.23E-005 Pa (3.17E-007 mm Hg)
  Log Koa (Koawin est  ): 13.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.071 
       Octanol/air (Koa) model:  18.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.719 
       Mackay model           :  0.85 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.4165 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.921 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.47
      Log Koc:  1.971 

 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 = -0.831 (BCF = 0.1477)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.559E+010  hours   (1.483E+009 days)
    Half-Life from Model Lake : 3.882E+011  hours   (1.618E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.16e-006       1.84         1000       
   Water     27.5            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.31e+003 hr




                    

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