ChemSpider 2D Image | (3,5-Dimethyl-1-piperidinyl)[4-(hexyloxy)phenyl]methanone | C20H31NO2

(3,5-Dimethyl-1-piperidinyl)[4-(hexyloxy)phenyl]methanone

  • Molecular FormulaC20H31NO2
  • Average mass317.466 Da
  • Monoisotopic mass317.235474 Da
  • ChemSpider ID2690965

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

(3,5-Dimethyl-1-piperidinyl)[4-(hexyloxy)phenyl]methanon [German] [ACD/IUPAC Name]
(3,5-Dimethyl-1-piperidinyl)[4-(hexyloxy)phenyl]methanone [ACD/IUPAC Name]
(3,5-Diméthyl-1-pipéridinyl)[4-(hexyloxy)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, (3,5-dimethyl-1-piperidinyl)[4-(hexyloxy)phenyl]- [ACD/Index Name]
(3,5-dimethylpiperidin-1-yl)-(4-hexoxyphenyl)methanone
(3,5-dimethylpiperidin-1-yl)[4-(hexyloxy)phenyl]methanone
1-[4-(hexyloxy)benzoyl]-3,5-dimethylpiperidine
1-{[4-(hexyloxy)phenyl]carbonyl}-3,5-dimethylpiperidine
3,5-dimethylpiperidyl 4-hexyloxyphenyl ketone
4-[(3,5-dimethyl-1-piperidinyl)carbonyl]phenyl hexyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41895463 [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: 449.3±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±3.0 kJ/mol
    Flash Point: 225.5±24.0 °C
    Index of Refraction: 1.507
    Molar Refractivity: 95.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.60
    ACD/LogD (pH 5.5): 5.35
    ACD/BCF (pH 5.5): 6818.56
    ACD/KOC (pH 5.5): 19308.48
    ACD/LogD (pH 7.4): 5.35
    ACD/BCF (pH 7.4): 6818.56
    ACD/KOC (pH 7.4): 19308.50
    Polar Surface Area: 30 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 35.0±3.0 dyne/cm
    Molar Volume: 321.0±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-007  (Modified Grain method)
    Subcooled liquid VP: 3.12E-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):  0.2103
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.099259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.019E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -6.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0469
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6836  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9413  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4548
   Biowin6 (MITI Non-Linear Model):   0.2152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6431
 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):  0.000416 Pa (3.12E-006 mm Hg)
  Log Koa (Koawin est  ): 12.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00721 
       Octanol/air (Koa) model:  0.366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.207 
       Mackay model           :  0.366 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.8117 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.921 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.705E+004
      Log Koc:  4.432 

 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 = 3.505 (BCF = 3198)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.206E+005  hours   (9190 days)
    Half-Life from Model Lake : 2.406E+006  hours   (1.003E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.0232          3.84         1000       
   Water     6.14            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  36.3            8.1e+003     0          
     Persistence Time: 2.42e+003 hr

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