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Search term: MF = 'C_{13}H_{9}BrFNO'
ChemSpider 2D Image | (2-Amino-5-bromophenyl)(4-fluorophenyl)methanone | C13H9BrFNO

(2-Amino-5-bromophenyl)(4-fluorophenyl)methanone

  • Molecular FormulaC13H9BrFNO
  • Average mass294.119 Da
  • Monoisotopic mass292.985138 Da
  • ChemSpider ID1138797

More details:

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

(2-Amino-5-bromophenyl)(4-fluorophenyl)methanone [ACD/IUPAC Name]
(2-Amino-5-bromophényl)(4-fluorophényl)méthanone [French] [ACD/IUPAC Name]
(2-Amino-5-bromphenyl)(4-fluorphenyl)methanon [German] [ACD/IUPAC Name]
Methanone, (2-amino-5-bromophenyl)(4-fluorophenyl)- [ACD/Index Name]
(2-amino-5-bromophenyl)-(4-fluorophenyl)methanone
(2-amino-5-bromo-phenyl)-(4-fluoro-phenyl)methanone
[395101-26-5] [RN]
395101-26-5 [RN]
4-bromo-2-(4-fluorobenzoyl)aniline
AC1LQZT5
More...

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

BIM-0039182.P001 [DBID]
CBMicro_039246 [DBID]
ZINC01201983 [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: 431.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.7±3.0 kJ/mol
    Flash Point: 214.5±28.7 °C
    Index of Refraction: 1.633
    Molar Refractivity: 68.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 280.42
    ACD/KOC (pH 5.5): 1966.72
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 280.42
    ACD/KOC (pH 7.4): 1966.73
    Polar Surface Area: 43 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 190.2±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-006  (Modified Grain method)
    Subcooled liquid VP: 3.25E-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):  3.921
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  383.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.162E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -7.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5397
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8488  (months      )
   Biowin4 (Primary Survey Model) :   3.1527  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0388
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5016
 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):  0.00433 Pa (3.25E-005 mm Hg)
  Log Koa (Koawin est  ): 12.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000692 
       Octanol/air (Koa) model:  0.254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0244 
       Mackay model           :  0.0525 
       Octanol/air (Koa) model:  0.953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3520 E-12 cm3/molecule-sec
      Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.229 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0384 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  780.9
      Log Koc:  2.893 

 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 = 1.643 (BCF = 43.93)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.148E+006  hours   (1.312E+005 days)
    Half-Life from Model Lake : 3.434E+007  hours   (1.431E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.0015          8.46         1000       
   Water     8.35            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.43            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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