ChemSpider 2D Image | N-(4-Bromo-2-methylphenyl)-2-ethylbutanamide | C13H18BrNO

N-(4-Bromo-2-methylphenyl)-2-ethylbutanamide

  • Molecular FormulaC13H18BrNO
  • Average mass284.192 Da
  • Monoisotopic mass283.057159 Da
  • ChemSpider ID777692

More details:

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

Butanamide, N-(4-bromo-2-methylphenyl)-2-ethyl- [ACD/Index Name]
N-(4-Brom-2-methylphenyl)-2-ethylbutanamid [German] [ACD/IUPAC Name]
N-(4-Bromo-2-methylphenyl)-2-ethylbutanamide [ACD/IUPAC Name]
N-(4-Bromo-2-méthylphényl)-2-éthylbutanamide [French] [ACD/IUPAC Name]
524686-23-5 [RN]
AC1LHMKT
AGN-PC-0JXN5N
AKOS000187990
MCULE-5932308874
MFCD03616336
More...

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

AO-548/40951324 [DBID]
ZINC00464374 [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: 382.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.1±3.0 kJ/mol
    Flash Point: 185.3±24.6 °C
    Index of Refraction: 1.559
    Molar Refractivity: 71.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 582.40
    ACD/KOC (pH 5.5): 3318.56
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 582.41
    ACD/KOC (pH 7.4): 3318.58
    Polar Surface Area: 29 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 221.4±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-006  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  7.592
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.975E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -6.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7667
   Biowin2 (Non-Linear Model)     :   0.6373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2752
   Biowin6 (MITI Non-Linear Model):   0.1388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6629
 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):  0.00221 Pa (1.66E-005 mm Hg)
  Log Koa (Koawin est  ): 10.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.00516 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0467 
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  0.292 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3196 E-12 cm3/molecule-sec
      Half-Life =     0.747 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1162
      Log Koc:  3.065 

 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 = 2.276 (BCF = 188.7)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.171E+005  hours   (4879 days)
    Half-Life from Model Lake : 1.277E+006  hours   (5.323E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.0578          17.9         1000       
   Water     11.7            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  1.99            8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement