ChemSpider 2D Image | N-(1,3-Dioxo-1,3-dihydro-isoindol-2-ylmethyl)-N-(4-fluoro-phenyl)-2-phenoxy-acetamide | C23H17FN2O4

N-(1,3-Dioxo-1,3-dihydro-isoindol-2-ylmethyl)-N-(4-fluoro-phenyl)-2-phenoxy-acetamide

  • Molecular FormulaC23H17FN2O4
  • Average mass404.391 Da
  • Monoisotopic mass404.117249 Da
  • ChemSpider ID950493

More details:

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

Acetamide, N-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-N-(4-fluorophenyl)-2-phenoxy- [ACD/Index Name]
N-(1,3-Dioxo-1,3-dihydro-isoindol-2-ylmethyl)-N-(4-fluoro-phenyl)-2-phenoxy-acetamide
N-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-N-(4-fluorophenyl)-2-phenoxyacetamide [ACD/IUPAC Name]
N-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)méthyl]-N-(4-fluorophényl)-2-phénoxyacétamide [French] [ACD/IUPAC Name]
N-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-N-(4-fluorphenyl)-2-phenoxyacetamid [German] [ACD/IUPAC Name]
300690-56-6 [RN]
N-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)-2-phenoxyacetamide

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

BAS 00127431 [DBID]
MLS000557174 [DBID]
SMR000173909 [DBID]
ZINC00851605 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 586.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 308.4±28.7 °C
    Index of Refraction: 1.654
    Molar Refractivity: 107.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 188.87
    ACD/KOC (pH 5.5): 1482.11
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 188.87
    ACD/KOC (pH 7.4): 1482.11
    Polar Surface Area: 67 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 60.8±3.0 dyne/cm
    Molar Volume: 292.3±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-014  (Modified Grain method)
    Subcooled liquid VP: 1.32E-011 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):  7.217
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.836E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -10.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2152
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8082  (months      )
   Biowin4 (Primary Survey Model) :   3.5652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0540
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5242
 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):  1.76E-009 Pa (1.32E-011 mm Hg)
  Log Koa (Koawin est  ): 13.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+003 
       Octanol/air (Koa) model:  15.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.4179 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2990
      Log Koc:  3.476 

 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 = 1.645 (BCF = 44.12)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.7E+009  hours   (1.125E+008 days)
    Half-Life from Model Lake : 2.946E+010  hours   (1.227E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.0716          4.18         1000       
   Water     13.7            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.377           1.3e+004     0          
     Persistence Time: 1.87e+003 hr

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