ChemSpider 2D Image | N-(3-Chloro-4-fluorophenyl)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanamide | C18H14ClFN2O3

N-(3-Chloro-4-fluorophenyl)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanamide

  • Molecular FormulaC18H14ClFN2O3
  • Average mass360.767 Da
  • Monoisotopic mass360.067688 Da
  • ChemSpider ID1672777

More details:

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

2H-Isoindole-2-butanamide, N-(3-chloro-4-fluorophenyl)-1,3-dihydro-1,3-dioxo- [ACD/Index Name]
N-(3-Chlor-4-fluorphenyl)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-fluorophenyl)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanamide [ACD/IUPAC Name]
N-(3-Chloro-4-fluorophényl)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanamide [French] [ACD/IUPAC Name]

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

ZINC02883593 [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: 567.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 296.9±30.1 °C
Index of Refraction: 1.641
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 317.87
ACD/KOC (pH 5.5): 2151.38
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 317.87
ACD/KOC (pH 7.4): 2151.38
Polar Surface Area: 66 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 61.6±3.0 dyne/cm
Molar Volume: 250.3±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-013  (Modified Grain method)
    Subcooled liquid VP: 6.13E-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):  4.462
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6105 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.723E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -12.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2065
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7342  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0052
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7241
 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):  8.17E-009 Pa (6.13E-011 mm Hg)
  Log Koa (Koawin est  ): 16.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  367 
       Octanol/air (Koa) model:  8.34E+003 
   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 =  28.7496 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.464 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    :  750.3
      Log Koc:  2.875 

 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 = 2.075 (BCF = 118.7)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.875E+011  hours   (1.614E+010 days)
    Half-Life from Model Lake : 4.227E+012  hours   (1.761E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.000131        8.93         1000       
   Water     4.6             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.662           3.89e+004    0          
     Persistence Time: 7.71e+003 hr

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