ChemSpider 2D Image | 2-(2-Bromo-4-methylphenoxy)-N-cyclohexylacetamide | C15H20BrNO2

2-(2-Bromo-4-methylphenoxy)-N-cyclohexylacetamide

  • Molecular FormulaC15H20BrNO2
  • Average mass326.229 Da
  • Monoisotopic mass325.067749 Da
  • ChemSpider ID588376

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

2-(2-Brom-4-methylphenoxy)-N-cyclohexylacetamid [German] [ACD/IUPAC Name]
2-(2-Bromo-4-methylphenoxy)-N-cyclohexylacetamide [ACD/IUPAC Name]
2-(2-Bromo-4-méthylphénoxy)-N-cyclohexylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2-bromo-4-methylphenoxy)-N-cyclohexyl- [ACD/Index Name]
2-(2-Bromo-4-methyl-phenoxy)-N-cyclohexyl-acetamide
444149-09-1 [RN]
AC1LDUS2
AGN-PC-0JUS6B
ARONIS001187
MFCD02012271
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/36768006 [DBID]
ZINC00038446 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 488.7±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.4±25.4 °C
    Index of Refraction: 1.569
    Molar Refractivity: 79.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 351.71
    ACD/KOC (pH 5.5): 2312.96
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 351.71
    ACD/KOC (pH 7.4): 2312.96
    Polar Surface Area: 38 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 46.8±5.0 dyne/cm
    Molar Volume: 243.0±5.0 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) =  4.74
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  435.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  180.36  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.78E-008  (Modified Grain method)
        Subcooled liquid VP: 1.15E-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):  0.7709
           log Kow used: 4.74 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  41.612 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.01E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.548E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.74  (KowWin est)
      Log Kaw used:  -7.610  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.350
          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)    :   0.4568
       Biowin6 (MITI Non-Linear Model):   0.2628
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7465
     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):  0.000153 Pa (1.15E-006 mm Hg)
      Log Koa (Koawin est  ): 12.350
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0196 
           Octanol/air (Koa) model:  0.55 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.414 
           Mackay model           :  0.61 
           Octanol/air (Koa) model:  0.978 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  36.5633 E-12 cm3/molecule-sec
          Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.510 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.512 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1626
          Log Koc:  3.211 
    
     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 = 2.949 (BCF = 890.1)
           log Kow used: 4.74 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.76E+006  hours   (7.332E+004 days)
        Half-Life from Model Lake :  1.92E+007  hours   (7.998E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              67.79  percent
        Total biodegradation:        0.61  percent
        Total sludge adsorption:    67.18  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       0.00472         7.02         1000       
       Water     7.16            1.44e+003    1000       
       Soil      80.6            2.88e+003    1000       
       Sediment  12.3            1.3e+004     0          
         Persistence Time: 3.18e+003 hr
    
    
    
    
                        

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