ChemSpider 2D Image | 5-(Adamantan-1-yl)-2-(2-fluorophenyl)-1H-isoindole-1,3(2H)-dione | C24H22FNO2

5-(Adamantan-1-yl)-2-(2-fluorophenyl)-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC24H22FNO2
  • Average mass375.435 Da
  • Monoisotopic mass375.163452 Da
  • ChemSpider ID3527926

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-(2-fluorophenyl)-5-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
5-(Adamantan-1-yl)-2-(2-fluorophenyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
5-(Adamantan-1-yl)-2-(2-fluorophényl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
5-(Adamantan-1-yl)-2-(2-fluorphenyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(2-fluorophenyl)-5-(tricyclo[3.3.1.13,7]dec-1-yl)-1H-isoindole-1,3(2H)-dione
5-(1-adamantyl)-2-(2-fluorophenyl)isoindole-1,3-dione
5-Adamantan-1-yl-2-(2-fluoro-phenyl)-isoindole-1,3-dione
765927-49-9 [RN]

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

ZINC04704033 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 536.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.2±32.9 °C
    Index of Refraction: 1.652
    Molar Refractivity: 102.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.80
    ACD/LogD (pH 5.5): 5.34
    ACD/BCF (pH 5.5): 6736.49
    ACD/KOC (pH 5.5): 19141.87
    ACD/LogD (pH 7.4): 5.34
    ACD/BCF (pH 7.4): 6736.49
    ACD/KOC (pH 7.4): 19141.87
    Polar Surface Area: 37 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 279.9±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-012  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  0.08817
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00028413 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.958E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -5.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4251
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7504  (months      )
   Biowin4 (Primary Survey Model) :   3.1661  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1066
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7679
 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):  1.43E-007 Pa (1.07E-009 mm Hg)
  Log Koa (Koawin est  ): 11.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21 
       Octanol/air (Koa) model:  0.0249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.666 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1502 E-12 cm3/molecule-sec
      Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.103 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.416E+004
      Log Koc:  4.645 

 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 = 3.530 (BCF = 3392)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  7.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.525E+004  hours   (635.4 days)
    Half-Life from Model Lake : 1.665E+005  hours   (6939 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.0945          10.2         1000       
   Water     5               1.44e+003    1000       
   Soil      52.9            2.88e+003    1000       
   Sediment  42              1.3e+004     0          
     Persistence Time: 3.27e+003 hr

    Click to predict properties on the Chemicalize site


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