ChemSpider 2D Image | 2-(Cyclohexylmethyl)-5-fluoro-1H-isoindole-1,3(2H)-dione | C15H16FNO2

2-(Cyclohexylmethyl)-5-fluoro-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC15H16FNO2
  • Average mass261.291 Da
  • Monoisotopic mass261.116516 Da
  • ChemSpider ID1260146

More details:






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

1H-Isoindole-1,3(2H)-dione, 2-(cyclohexylmethyl)-5-fluoro- [ACD/Index Name]
2-(Cyclohexylmethyl)-5-fluor-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(Cyclohexylmethyl)-5-fluoro-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(Cyclohexylméthyl)-5-fluoro-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
301320-83-2 [RN]
2-(cyclohexylmethyl)-5-fluoroisoindole-1,3-dione
2-Cyclohexylmethyl-5-fluoro-isoindole-1,3-dione

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

ZINC01469151 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 382.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.0±3.0 kJ/mol
    Flash Point: 184.9±23.2 °C
    Index of Refraction: 1.571
    Molar Refractivity: 68.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 124.15
    ACD/KOC (pH 5.5): 1097.61
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 124.15
    ACD/KOC (pH 7.4): 1097.61
    Polar Surface Area: 37 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 206.9±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) =  4.09
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  443.36  (Adapted Stein & Brown method)
        Melting Pt (deg C):  186.14  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.49E-008  (Modified Grain method)
        Subcooled liquid VP: 7.18E-007 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):  6.523
           log Kow used: 4.09 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  152.12 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.13E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.854E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.09  (KowWin est)
      Log Kaw used:  -5.678  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.768
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6231
       Biowin2 (Non-Linear Model)     :   0.3314
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6217  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4707  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1312
       Biowin6 (MITI Non-Linear Model):   0.0006
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0809
     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):  9.57E-005 Pa (7.18E-007 mm Hg)
      Log Koa (Koawin est  ): 9.768
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0313 
           Octanol/air (Koa) model:  0.00144 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.531 
           Mackay model           :  0.715 
           Octanol/air (Koa) model:  0.103 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  68.9489 E-12 cm3/molecule-sec
          Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.862 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.499000 E-17 cm3/molecule-sec
          Half-Life =     2.297 Days (at 7E11 mol/cm3)
          Half-Life =     55.118 Hrs
       Fraction sorbed to airborne particulates (phi): 0.623 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3410
          Log Koc:  3.533 
    
     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 = 2.453 (BCF = 283.5)
           log Kow used: 4.09 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.845E+004  hours   (768.8 days)
        Half-Life from Model Lake : 2.014E+005  hours   (8392 days)
    
     Removal In Wastewater Treatment:
        Total removal:              34.34  percent
        Total biodegradation:        0.35  percent
        Total sludge adsorption:    33.98  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       0.11            3.49         1000       
       Water     15.4            900          1000       
       Soil      80              1.8e+003     1000       
       Sediment  4.5             8.1e+003     0          
         Persistence Time: 1.23e+003 hr
    
    
    
    
                        

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