ChemSpider 2D Image | 1-{4-[2-(1-Piperidinyl)ethoxy]phenyl}-1-propanone | C16H23NO2

1-{4-[2-(1-Piperidinyl)ethoxy]phenyl}-1-propanone

  • Molecular FormulaC16H23NO2
  • Average mass261.359 Da
  • Monoisotopic mass261.172882 Da
  • ChemSpider ID181929

More details:

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

1-{4-[2-(1-Piperidinyl)ethoxy]phenyl}-1-propanon [German] [ACD/IUPAC Name]
1-{4-[2-(1-Piperidinyl)ethoxy]phenyl}-1-propanone [ACD/IUPAC Name]
1-{4-[2-(1-Pipéridinyl)éthoxy]phényl}-1-propanone [French] [ACD/IUPAC Name]
1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}propan-1-one
101255-84-9 [RN]
1-Propanone, 1-[4-[2-(1-piperidinyl)ethoxy]phenyl]- [ACD/Index Name]
1-(4-(2-(Piperidin-1-yl)ethoxy)phenyl)propan-1-one
1-[4-(2-Piperidin-1-ylethoxy)phenyl]propan-1-one
1-[4-(2-Piperidin-1-yl-ethoxy)-phenyl]-propan-1-one
1-[4-(2-piperidylethoxy)phenyl]propan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41017975 [DBID]
MFCD02609610 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 397.8±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±3.0 kJ/mol
    Flash Point: 194.4±22.3 °C
    Index of Refraction: 1.523
    Molar Refractivity: 76.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.80
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 8.08
    ACD/KOC (pH 7.4): 72.90
    Polar Surface Area: 30 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 38.1±3.0 dyne/cm
    Molar Volume: 251.5±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-006  (Modified Grain method)
    Subcooled liquid VP: 7.92E-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):  314.2
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  659.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-010  atm-m3/mole
   Group Method:   1.44E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.873E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -7.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5566
   Biowin2 (Non-Linear Model)     :   0.2441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2862  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2375  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4429
   Biowin6 (MITI Non-Linear Model):   0.3247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4360
 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):  0.0106 Pa (7.92E-005 mm Hg)
  Log Koa (Koawin est  ): 10.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000284 
       Octanol/air (Koa) model:  0.0229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0102 
       Mackay model           :  0.0222 
       Octanol/air (Koa) model:  0.647 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.8505 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.857 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1999
      Log Koc:  3.301 

 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 = 1.004 (BCF = 10.09)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.573E+005  hours   (2.739E+004 days)
    Half-Life from Model Lake : 7.171E+006  hours   (2.988E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.00954         1.71         1000       
   Water     12.8            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.579           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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