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ChemSpider 2D Image | 2-(4-Bromo-3-methylphenoxy)-1-(4-methyl-1-piperidinyl)ethanone | C15H20BrNO2

2-(4-Bromo-3-methylphenoxy)-1-(4-methyl-1-piperidinyl)ethanone

  • Molecular FormulaC15H20BrNO2
  • Average mass326.229 Da
  • Monoisotopic mass325.067749 Da
  • ChemSpider ID637821

More details:

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

2-(4-Brom-3-methylphenoxy)-1-(4-methyl-1-piperidinyl)ethanon [German] [ACD/IUPAC Name]
2-(4-Bromo-3-methylphenoxy)-1-(4-methyl-1-piperidinyl)ethanone [ACD/IUPAC Name]
2-(4-Bromo-3-méthylphénoxy)-1-(4-méthyl-1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(4-bromo-3-methylphenoxy)-1-(4-methyl-1-piperidinyl)- [ACD/Index Name]
1-[(4-bromo-3-methylphenoxy)acetyl]-4-methylpiperidine
2-(4-bromo-3-methylphenoxy)-1-(4-methyl-1-piperidinyl)-1-ethanone
2-(4-BROMO-3-METHYLPHENOXY)-1-(4-METHYLPIPERIDIN-1-YL)ETHAN-1-ONE
2-(4-bromo-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
2-(4-Bromo-3-methyl-phenoxy)-1-(4-methyl-piperidin-1-yl)-ethanone
2-(4-bromo-3-methylphenoxy)-1-(4-methylpiperidyl)ethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41044408 [DBID]
ZINC00142722 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 454.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.7±25.9 °C
    Index of Refraction: 1.548
    Molar Refractivity: 79.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 383.45
    ACD/KOC (pH 5.5): 2460.52
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 383.45
    ACD/KOC (pH 7.4): 2460.52
    Polar Surface Area: 30 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 249.6±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-007  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  3.486
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.250E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -7.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8786
   Biowin2 (Non-Linear Model)     :   0.9016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1551  (months      )
   Biowin4 (Primary Survey Model) :   3.4376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4375
   Biowin6 (MITI Non-Linear Model):   0.2230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7060
 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):  0.0016 Pa (1.2E-005 mm Hg)
  Log Koa (Koawin est  ): 11.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00187 
       Octanol/air (Koa) model:  0.0564 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0634 
       Mackay model           :  0.13 
       Octanol/air (Koa) model:  0.818 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.8479 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5462
      Log Koc:  3.737 

 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 = 2.359 (BCF = 228.3)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.063E+006  hours   (4.428E+004 days)
    Half-Life from Model Lake : 1.159E+007  hours   (4.831E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.00483         5.05         1000       
   Water     8.71            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.43            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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