ChemSpider 2D Image | N-(1-Adamantyl)phthalimide | C18H19NO2

N-(1-Adamantyl)phthalimide

  • Molecular FormulaC18H19NO2
  • Average mass281.349 Da
  • Monoisotopic mass281.141571 Da
  • ChemSpider ID419282

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

16808-41-6 [RN]
1H-Isoindole-1,3(2H)-dione, 2-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
2-(Adamantan-1-yl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(Adamantan-1-yl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(Adamantan-1-yl)isoindoline-1,3-dione
N-(1-Adamantyl)phthalimide
2-(1-Adamantyl)-1H-isoindole-1,3(2H)-dione
2-(1-adamantyl)isoindole-1,3-dione
2-(adamant-1-yl)isoindole-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS089084 [DBID]
AIDS-089084 [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: 414.3±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.7±3.0 kJ/mol
    Flash Point: 180.5±12.5 °C
    Index of Refraction: 1.661
    Molar Refractivity: 77.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 698.76
    ACD/KOC (pH 5.5): 3780.67
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 698.76
    ACD/KOC (pH 7.4): 3780.67
    Polar Surface Area: 37 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 62.4±3.0 dyne/cm
    Molar Volume: 210.4±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  1.946
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.367E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -5.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4297
   Biowin2 (Non-Linear Model)     :   0.0624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3653  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1313
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4816
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 10.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  0.00929 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.426 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0577 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.661 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  637.4
      Log Koc:  2.804 

 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 = 2.823 (BCF = 666)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.992E+004  hours   (1663 days)
    Half-Life from Model Lake : 4.357E+005  hours   (1.815E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.166           7.32         1000       
   Water     13              900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  11.7            8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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