ChemSpider 2D Image | 1-(4-bromophenyl)-3-(4-fluoroanilino)-1-propanone | C15H13BrFNO

1-(4-bromophenyl)-3-(4-fluoroanilino)-1-propanone

  • Molecular FormulaC15H13BrFNO
  • Average mass322.172 Da
  • Monoisotopic mass321.016449 Da
  • ChemSpider ID2647876

More details:

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

1-(4-bromophenyl)-3-(4-fluoroanilino)-1-propanone
1-(4-Bromophenyl)-3-[(4-fluorophenyl)amino]-1-propanone [ACD/IUPAC Name]
1-(4-Bromophényl)-3-[(4-fluorophényl)amino]-1-propanone [French] [ACD/IUPAC Name]
1-(4-bromophenyl)-3-[(4-fluorophenyl)amino]propan-1-one
1-(4-Bromphenyl)-3-[(4-fluorphenyl)amino]-1-propanon [German] [ACD/IUPAC Name]
1-Propanone, 1-(4-bromophenyl)-3-[(4-fluorophenyl)amino]- [ACD/Index Name]
477320-45-9 [RN]
MFCD00433689 [MDL number]
1-(4-Bromophenyl)-3-((4-fluorophenyl)amino)propan-1-one
JS-2445

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 461.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 232.7±27.3 °C
    Index of Refraction: 1.619
    Molar Refractivity: 77.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 790.24
    ACD/KOC (pH 5.5): 4060.35
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 837.43
    ACD/KOC (pH 7.4): 4302.84
    Polar Surface Area: 29 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 221.7±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-006  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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):  3.187
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.847E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -7.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5531
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7868  (months      )
   Biowin4 (Primary Survey Model) :   3.1123  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0624
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5451
 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):  0.0038 Pa (2.85E-005 mm Hg)
  Log Koa (Koawin est  ): 11.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000789 
       Octanol/air (Koa) model:  0.196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0277 
       Mackay model           :  0.0594 
       Octanol/air (Koa) model:  0.94 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.2553 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2181
      Log Koc:  3.339 

 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 = 1.575 (BCF = 37.61)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.055E+006  hours   (1.273E+005 days)
    Half-Life from Model Lake : 3.333E+007  hours   (1.389E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.00163         5.11         1000       
   Water     8.48            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.87            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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