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ChemSpider 2D Image | N-[4-(4-Methyl-1-piperidinyl)phenyl]hexanamide | C18H28N2O

N-[4-(4-Methyl-1-piperidinyl)phenyl]hexanamide

  • Molecular FormulaC18H28N2O
  • Average mass288.428 Da
  • Monoisotopic mass288.220154 Da
  • ChemSpider ID1654174

More details:

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

Hexanamide, N-[4-(4-methyl-1-piperidinyl)phenyl]- [ACD/Index Name]
N-[4-(4-Methyl-1-piperidinyl)phenyl]hexanamid [German] [ACD/IUPAC Name]
N-[4-(4-Methyl-1-piperidinyl)phenyl]hexanamide [ACD/IUPAC Name]
N-[4-(4-Méthyl-1-pipéridinyl)phényl]hexanamide [French] [ACD/IUPAC Name]
708279-92-9 [RN]
Hexanoic acid [4-(4-methyl-piperidin-1-yl)-phenyl]-amide
N-[4-(4-methylpiperidin-1-yl)phenyl]hexanamide

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

ZINC02860414 [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: 476.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.2±24.0 °C
    Index of Refraction: 1.544
    Molar Refractivity: 88.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 183.19
    ACD/KOC (pH 5.5): 792.73
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1400.59
    ACD/KOC (pH 7.4): 6060.76
    Polar Surface Area: 32 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 280.8±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-008  (Modified Grain method)
    Subcooled liquid VP: 8.35E-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):  0.7396
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4279 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.185E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -7.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7235
   Biowin2 (Non-Linear Model)     :   0.7729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5511  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2185
   Biowin6 (MITI Non-Linear Model):   0.0629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0019
 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):  0.000111 Pa (8.35E-007 mm Hg)
  Log Koa (Koawin est  ): 12.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0269 
       Octanol/air (Koa) model:  1.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.493 
       Mackay model           :  0.683 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.0331 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.588 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.595E+004
      Log Koc:  4.203 

 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 = 3.166 (BCF = 1464)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.385E+006  hours   (9.936E+004 days)
    Half-Life from Model Lake : 2.601E+007  hours   (1.084E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.00538         2.29         1000       
   Water     8.29            900          1000       
   Soil      71.9            1.8e+003     1000       
   Sediment  19.8            8.1e+003     0          
     Persistence Time: 2.17e+003 hr

    Click to predict properties on the Chemicalize site


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