ChemSpider 2D Image | N-(BENZOYLMETHYL)-PHTHALIMIDE | C16H11NO3

N-(BENZOYLMETHYL)-PHTHALIMIDE

  • Molecular FormulaC16H11NO3
  • Average mass265.263 Da
  • Monoisotopic mass265.073883 Da
  • ChemSpider ID212464

More details:

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

1032-67-3 [RN]
1H-Isoindole-1,3(2H)-dione, 2-(2-oxo-2-phenylethyl)- [ACD/Index Name]
2-(2-oxo-2-phenylethyl)-1,3-isoindolinedione
2-(2-Oxo-2-phenylethyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(2-Oxo-2-phenylethyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(2-Oxo-2-phényléthyl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(2-Oxo-2-phenylethyl)isoindole-1,3-dione
MFCD00086336 [MDL number]
N-(BENZOYLMETHYL)-PHTHALIMIDE
110947-34-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_007027 [DBID]
MLS000534357 [DBID]
NSC52233 [DBID]
SMR000141789 [DBID]
ZINC00093965 [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: 444.9±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 208.6±16.4 °C
    Index of Refraction: 1.640
    Molar Refractivity: 71.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 78.32
    ACD/KOC (pH 5.5): 789.31
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 78.32
    ACD/KOC (pH 7.4): 789.31
    Polar Surface Area: 54 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 199.6±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-010  (Modified Grain method)
    Subcooled liquid VP: 4.83E-008 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):  42.77
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.513E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -8.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7562
   Biowin2 (Non-Linear Model)     :   0.6429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1641
   Biowin6 (MITI Non-Linear Model):   0.0580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1705
 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):  6.44E-006 Pa (4.83E-008 mm Hg)
  Log Koa (Koawin est  ): 11.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.466 
       Octanol/air (Koa) model:  0.129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.912 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3987 E-12 cm3/molecule-sec
      Half-Life =     0.524 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.86
      Log Koc:  1.999 

 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 = 0.856 (BCF = 7.178)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.597E+007  hours   (6.655E+005 days)
    Half-Life from Model Lake : 1.742E+008  hours   (7.26E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.0114          12.6         1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.368           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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