ChemSpider 2D Image | 2-(4-tert-butylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone | C18H27NO2

2-(4-tert-butylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone

  • Molecular FormulaC18H27NO2
  • Average mass289.413 Da
  • Monoisotopic mass289.204193 Da
  • ChemSpider ID619462

More details:

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

1-(4-Methyl-1-piperidinyl)-2-[4-(2-methyl-2-propanyl)phenoxy]ethanon [German] [ACD/IUPAC Name]
1-(4-Methyl-1-piperidinyl)-2-[4-(2-methyl-2-propanyl)phenoxy]ethanone [ACD/IUPAC Name]
1-(4-Méthyl-1-pipéridinyl)-2-[4-(2-méthyl-2-propanyl)phénoxy]éthanone [French] [ACD/IUPAC Name]
2-(4-tert-butylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
Ethanone, 2-[4-(1,1-dimethylethyl)phenoxy]-1-(4-methyl-1-piperidinyl)- [ACD/Index Name]
2-(4-tert-butylphenoxy)-1-(4-methylpiperidin-1-yl)ethan-1-one
2-[4-(tert-butyl)phenoxy]-1-(4-methylpiperidyl)ethan-1-one

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

ZINC00101133 [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: 433.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.1±26.8 °C
Index of Refraction: 1.512
Molar Refractivity: 85.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1126.46
ACD/KOC (pH 5.5): 5321.31
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1126.46
ACD/KOC (pH 7.4): 5321.31
Polar Surface Area: 30 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 283.8±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-006  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  2.265
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.337E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -6.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7679
   Biowin2 (Non-Linear Model)     :   0.8924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2351  (months      )
   Biowin4 (Primary Survey Model) :   3.5593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4159
   Biowin6 (MITI Non-Linear Model):   0.1950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0026
 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):  0.00241 Pa (1.81E-005 mm Hg)
  Log Koa (Koawin est  ): 11.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.0283 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.043 
       Mackay model           :  0.0905 
       Octanol/air (Koa) model:  0.694 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.9213 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.107 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0667 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.456E+004
      Log Koc:  4.163 

 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 = 2.722 (BCF = 527.5)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.706E+005  hours   (7107 days)
    Half-Life from Model Lake : 1.861E+006  hours   (7.753E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.0215          4.21         1000       
   Water     8.68            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  7.45            1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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