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Search term: C17H14BrFN2O2 (Found by molecular formula)
ChemSpider 2D Image | 1-(4-Bromophenyl)-3-[(4-fluorobenzyl)amino]-2,5-pyrrolidinedione | C17H14BrFN2O2

1-(4-Bromophenyl)-3-[(4-fluorobenzyl)amino]-2,5-pyrrolidinedione

  • Molecular FormulaC17H14BrFN2O2
  • Average mass377.208 Da
  • Monoisotopic mass376.022247 Da
  • ChemSpider ID2152124

More details:

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

1-(4-Bromo-phenyl)-3-(4-fluoro-benzylamino)-pyrrolidine-2,5-dione
1-(4-Bromophenyl)-3-[(4-fluorobenzyl)amino]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(4-Bromophényl)-3-[(4-fluorobenzyl)amino]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(4-Bromphenyl)-3-[(4-fluorbenzyl)amino]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-(4-bromophenyl)-3-[[(4-fluorophenyl)methyl]amino]- [ACD/Index Name]
MFCD00955068 [MDL number]
1-(4-BROMOPHENYL)-3-((4-FLUOROBENZYL)AMINO)DIHYDRO-1H-PYRROLE-2,5-DIONE
1-(4-bromophenyl)-3-[(4-fluorobenzyl)amino]dihydro-1H-pyrrole-2,5-dione
1-(4-bromophenyl)-3-[(4-fluorobenzyl)amino]pyrrolidine-2,5-dione
1-(4-bromophenyl)-3-[(4-fluorophenyl)methylamino]pyrrolidine-2,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2330/0098298 [DBID]
AA-768/11391042 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 575.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 301.8±30.1 °C
    Index of Refraction: 1.657
    Molar Refractivity: 88.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 23.32
    ACD/KOC (pH 5.5): 326.16
    ACD/LogD (pH 7.4): 2.14
    ACD/BCF (pH 7.4): 24.72
    ACD/KOC (pH 7.4): 345.62
    Polar Surface Area: 49 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 61.0±5.0 dyne/cm
    Molar Volume: 239.6±5.0 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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-011  (Modified Grain method)
    Subcooled liquid VP: 5.43E-009 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):  47.98
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.972E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -9.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1985
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8471  (months      )
   Biowin4 (Primary Survey Model) :   3.2067  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1504
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1620
 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):  7.24E-007 Pa (5.43E-009 mm Hg)
  Log Koa (Koawin est  ): 11.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14 
       Octanol/air (Koa) model:  0.0518 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.805 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.7437 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7026
      Log Koc:  3.847 

 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 = 1.054 (BCF = 11.33)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.145E+007  hours   (2.144E+006 days)
    Half-Life from Model Lake : 5.613E+008  hours   (2.339E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.0232          2.26         1000       
   Water     19.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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