ChemSpider 2D Image | 2-Benzyltetrahydro-1H-isoindole-1,3,5(2H,4H)-trione | C15H15NO3

2-Benzyltetrahydro-1H-isoindole-1,3,5(2H,4H)-trione

  • Molecular FormulaC15H15NO3
  • Average mass257.284 Da
  • Monoisotopic mass257.105194 Da
  • ChemSpider ID2137202

More details:

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

1H-Isoindole-1,3,5(2H,4H)-trione, tetrahydro-2-(phenylmethyl)- [ACD/Index Name]
22931-53-9 [RN]
2-Benzyltetrahydro-1H-isoindol-1,3,5(2H,4H)-trion [German] [ACD/IUPAC Name]
2-Benzyltetrahydro-1H-isoindole-1,3,5(2H,4H)-trione [ACD/IUPAC Name]
2-Benzyltétrahydro-1H-isoindole-1,3,5(2H,4H)-trione [French] [ACD/IUPAC Name]
2-Benzyltetrahydro-1H-isoindole-1,3,5(2H,6H)-trione
1H-Isoindole-1,3,5(2H,4H)-trione,tetrahydro-2-(phenylmethyl)-
252553-20-1 [RN]
2-benzyl-4,6,7,3a,7a-pentahydroisoindole-1,3,5-trione
2-benzyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00412741 [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: 501.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 247.4±22.5 °C
    Index of Refraction: 1.598
    Molar Refractivity: 68.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.82
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 8.14
    ACD/KOC (pH 5.5): 156.07
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 8.14
    ACD/KOC (pH 7.4): 156.07
    Polar Surface Area: 54 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 199.5±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-009  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  1.018e+004
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2452.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.022E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -10.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7600
   Biowin2 (Non-Linear Model)     :   0.6685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1339
   Biowin6 (MITI Non-Linear Model):   0.0414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1033
 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):  1.47E-005 Pa (1.1E-007 mm Hg)
  Log Koa (Koawin est  ): 10.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.205 
       Octanol/air (Koa) model:  0.00612 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.881 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  0.329 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.1047 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  317.8
      Log Koc:  2.502 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.996E+008  hours   (1.665E+007 days)
    Half-Life from Model Lake :  4.36E+009  hours   (1.816E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000378        4.27         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr

    Click to predict properties on the Chemicalize site


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