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

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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

    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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