ChemSpider 2D Image | N-[1-(4-Bromophenyl)ethyl]-4-fluorobenzamide | C15H13BrFNO

N-[1-(4-Bromophenyl)ethyl]-4-fluorobenzamide

  • Molecular FormulaC15H13BrFNO
  • Average mass322.172 Da
  • Monoisotopic mass321.016449 Da
  • ChemSpider ID3984876

More details:

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

Benzamide, N-[1-(4-bromophenyl)ethyl]-4-fluoro- [ACD/Index Name]
N-[1-(4-Bromophenyl)ethyl]-4-fluorobenzamide [ACD/IUPAC Name]
N-[1-(4-Bromophényl)éthyl]-4-fluorobenzamide [French] [ACD/IUPAC Name]
N-[1-(4-Bromphenyl)ethyl]-4-fluorbenzamid [German] [ACD/IUPAC Name]
723750-96-7 [RN]
AC1NI0AW
AGN-PC-0LHIS1
AKOS001113099
AKOS016862537
KB-103327
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-153/42374008 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 459.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 231.5±25.9 °C
    Index of Refraction: 1.587
    Molar Refractivity: 76.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 890.07
    ACD/KOC (pH 5.5): 4495.71
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 890.07
    ACD/KOC (pH 7.4): 4495.71
    Polar Surface Area: 29 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 228.1±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-008  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  1.528
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.984E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -8.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1160
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8900  (months      )
   Biowin4 (Primary Survey Model) :   3.4483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1208
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5417
 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):  0.000309 Pa (2.32E-006 mm Hg)
  Log Koa (Koawin est  ): 12.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0097 
       Octanol/air (Koa) model:  0.653 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.437 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3248 E-12 cm3/molecule-sec
      Half-Life =     0.617 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.348 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.306E+004
      Log Koc:  4.116 

 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 = 2.703 (BCF = 504.9)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.343E+006  hours   (1.809E+005 days)
    Half-Life from Model Lake : 4.737E+007  hours   (1.974E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.00156         14.8         1000       
   Water     7.86            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.44            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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