ChemSpider 2D Image | N-(4-Bromo-2,6-dimethylphenyl)-2-fluorobenzamide | C15H13BrFNO

N-(4-Bromo-2,6-dimethylphenyl)-2-fluorobenzamide

  • Molecular FormulaC15H13BrFNO
  • Average mass322.172 Da
  • Monoisotopic mass321.016449 Da
  • ChemSpider ID586716

More details:

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

Benzamide, N-(4-bromo-2,6-dimethylphenyl)-2-fluoro- [ACD/Index Name]
N-(4-Brom-2,6-dimethylphenyl)-2-fluorbenzamid [German] [ACD/IUPAC Name]
N-(4-Bromo-2,6-dimethylphenyl)-2-fluorobenzamide [ACD/IUPAC Name]
N-(4-Bromo-2,6-diméthylphényl)-2-fluorobenzamide [French] [ACD/IUPAC Name]
328281-38-5 [RN]
AC1LDRQS
AGN-PC-0JUR6M
AKOS003242256
MFCD00433028
MolPort-001-013-738
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/03227052 [DBID]
BAS 00436106 [DBID]
ZINC00036018 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 326.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.8±3.0 kJ/mol
    Flash Point: 151.1±27.9 °C
    Index of Refraction: 1.624
    Molar Refractivity: 78.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 521.07
    ACD/KOC (pH 5.5): 3064.49
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 521.05
    ACD/KOC (pH 7.4): 3064.37
    Polar Surface Area: 29 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 221.2±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-008  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  5.581
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.909E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -7.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0067
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7403  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1967
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0479
 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):  0.000208 Pa (1.56E-006 mm Hg)
  Log Koa (Koawin est  ): 11.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  0.0499 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.343 
       Mackay model           :  0.536 
       Octanol/air (Koa) model:  0.8 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8745 E-12 cm3/molecule-sec
      Half-Life =     1.556 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.439 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2658
      Log Koc:  3.424 

 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 = 2.196 (BCF = 157)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.519E+006  hours   (6.328E+004 days)
    Half-Life from Model Lake : 1.657E+007  hours   (6.903E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.00199         37.3         1000       
   Water     4.36            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.976           3.89e+004    0          
     Persistence Time: 7.85e+003 hr

    Click to predict properties on the Chemicalize site


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