ChemSpider 2D Image | 2-Chloro-N-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide | C23H18ClFN2O4

2-Chloro-N-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide

  • Molecular FormulaC23H18ClFN2O4
  • Average mass440.851 Da
  • Monoisotopic mass440.093903 Da
  • ChemSpider ID3151617

More details:

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

2-Chlor-N-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-[2-(4-fluorphenyl)-2-oxoethyl]benzamid [German] [ACD/IUPAC Name]
2-Chloro-N-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide [ACD/IUPAC Name]
2-Chloro-N-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-[2-(4-fluorophényl)-2-oxoéthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-chloro-N-[2-(4-fluorophenyl)-2-oxoethyl]-N-(1,3,3a,4,7,7a-hexahydro-1,3-dioxo-2H-isoindol-2-yl)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 603.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.6±34.3 °C
Index of Refraction: 1.658
Molar Refractivity: 111.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 71.98
ACD/KOC (pH 5.5): 743.04
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 71.98
ACD/KOC (pH 7.4): 743.04
Polar Surface Area: 75 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 65.7±5.0 dyne/cm
Molar Volume: 302.3±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.5E-015  (Modified Grain method)
    Subcooled liquid VP: 4.41E-012 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):  1.01
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.733E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -13.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4479
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5889  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0376  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2663
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0037
 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):  5.88E-010 Pa (4.41E-012 mm Hg)
  Log Koa (Koawin est  ): 17.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.1E+003 
       Octanol/air (Koa) model:  8.77E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.9680 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.178 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.193E+004
      Log Koc:  4.341 

 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 = 1.369 (BCF = 23.39)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.977E+012  hours   (1.24E+011 days)
    Half-Life from Model Lake : 3.247E+013  hours   (1.353E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.00028         0.868        1000       
   Water     4.39            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.04            3.89e+004    0          
     Persistence Time: 7.73e+003 hr

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