ChemSpider 2D Image | 3-[(4-Chlorobenzyl)amino]-1-(4-fluorophenyl)-2,5-pyrrolidinedione | C17H14ClFN2O2

3-[(4-Chlorobenzyl)amino]-1-(4-fluorophenyl)-2,5-pyrrolidinedione

  • Molecular FormulaC17H14ClFN2O2
  • Average mass332.757 Da
  • Monoisotopic mass332.072784 Da
  • ChemSpider ID2156797

More details:






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

2,5-Pyrrolidinedione, 3-[[(4-chlorophenyl)methyl]amino]-1-(4-fluorophenyl)- [ACD/Index Name]
3-[(4-Chlorbenzyl)amino]-1-(4-fluorphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-[(4-Chlorobenzyl)amino]-1-(4-fluorophenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-[(4-Chlorobenzyl)amino]-1-(4-fluorophényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-[(4-Chlorobenzyl)amino]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
3-[(4-CHLOROPHENYL)METHYLAMINO]-1-(4-FLUOROPHENYL)PYRROLIDINE-2,5-DIONE
473266-07-8 [RN]
c17h14clfn2o2

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

BIM-0042044.P001 [DBID]
CBMicro_042208 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 556.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.5±30.1 °C
Index of Refraction: 1.636
Molar Refractivity: 85.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 19.91
ACD/KOC (pH 5.5): 292.96
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.67
ACD/KOC (pH 7.4): 304.15
Polar Surface Area: 49 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 237.7±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.08E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-008 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):  144.5
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.43 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 :   4.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.751E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -8.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2495
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8747  (months      )
   Biowin4 (Primary Survey Model) :   3.2590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1788
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2402
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 10.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  0.0157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.557 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.0714 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (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 = 0.865 (BCF = 7.329)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.605E+007  hours   (1.085E+006 days)
    Half-Life from Model Lake : 2.842E+008  hours   (1.184E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.0242          2.27         1000       
   Water     24.2            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  0.0991          1.3e+004     0          
     Persistence Time: 1.62e+003 hr




                    

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