ChemSpider 2D Image | 3-[(1-BENZYL-4-PIPERIDYL)OXY]PROPANAMIDE | C15H22N2O2

3-[(1-BENZYL-4-PIPERIDYL)OXY]PROPANAMIDE

  • Molecular FormulaC15H22N2O2
  • Average mass262.347 Da
  • Monoisotopic mass262.168121 Da
  • ChemSpider ID2059468

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

3-[(1-Benzyl-4-piperidinyl)oxy]propanamid [German] [ACD/IUPAC Name]
3-[(1-Benzyl-4-piperidinyl)oxy]propanamide [ACD/IUPAC Name]
3-[(1-Benzyl-4-pipéridinyl)oxy]propanamide [French] [ACD/IUPAC Name]
3-[(1-BENZYL-4-PIPERIDYL)OXY]PROPANAMIDE
3-[(1-Benzylpiperidin-4-yl)oxy]propanamide
MFCD00178753 [MDL number]
Propanamide, 3-[[1-(phenylmethyl)-4-piperidinyl]oxy]- [ACD/Index Name]
[175203-67-5] [RN]
175203-67-5 [RN]
3-((1-Benzylpiperidin-4-yl)oxy)propanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_004793 [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: 439.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.6±3.0 kJ/mol
    Flash Point: 219.3±28.7 °C
    Index of Refraction: 1.563
    Molar Refractivity: 75.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.80
    ACD/LogD (pH 5.5): -0.95
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.76
    ACD/BCF (pH 7.4): 1.58
    ACD/KOC (pH 7.4): 32.34
    Polar Surface Area: 56 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 48.2±5.0 dyne/cm
    Molar Volume: 233.1±5.0 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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-008  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  4485
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.195E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -12.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4083
   Biowin2 (Non-Linear Model)     :   0.1325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3237  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1505
   Biowin6 (MITI Non-Linear Model):   0.0494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7188
 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):  0.000329 Pa (2.47E-006 mm Hg)
  Log Koa (Koawin est  ): 13.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00911 
       Octanol/air (Koa) model:  4.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.248 
       Mackay model           :  0.422 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.3007 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1222
      Log Koc:  3.087 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.321E+011  hours   (5.503E+009 days)
    Half-Life from Model Lake : 1.441E+012  hours   (6.004E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.37e-007       1.73         1000       
   Water     42.9            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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