ChemSpider 2D Image | 2-[4-Oxo-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)butyl]-1H-isoindole-1,3(2H)-dione | C22H28N2O3

2-[4-Oxo-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)butyl]-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC22H28N2O3
  • Average mass368.469 Da
  • Monoisotopic mass368.209991 Da
  • ChemSpider ID2202068

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[4-oxo-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)butyl]- [ACD/Index Name]
2-[4-Oxo-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)butyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[4-Oxo-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)butyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[4-Oxo-4-(1,3,3-triméthyl-6-azabicyclo[3.2.1]oct-6-yl)butyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[4-keto-4-(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)butyl]isoindoline-1,3-quinone
2-[4-oxo-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)butyl]benzo[c]azolidine-1,3-dione
2-[4-Oxo-4-(1,3,3-trimethyl-6-aza-bicyclo[3.2.1]oct-6-yl)-butyl]-isoindole-1,3-dione
2-[4-oxo-4-(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)butyl]isoindole-1,3-dione
510724-26-2 [RN]
YCJVRIQUDJEBNS-UHFFFAOYSA-N

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

AE-848/41541211 [DBID]
BAS 04894303 [DBID]
MLS000113623 [DBID]
SMR000109519 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 519.2±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 219.7±17.7 °C
    Index of Refraction: 1.572
    Molar Refractivity: 102.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 872.28
    ACD/KOC (pH 5.5): 4431.22
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 872.29
    ACD/KOC (pH 7.4): 4431.24
    Polar Surface Area: 58 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 310.0±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-012  (Modified Grain method)
    Subcooled liquid VP: 5.05E-010 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):  1.146
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.969E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -11.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4144
   Biowin2 (Non-Linear Model)     :   0.0484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9064  (months      )
   Biowin4 (Primary Survey Model) :   3.2147  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1515
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3833
 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):  6.73E-008 Pa (5.05E-010 mm Hg)
  Log Koa (Koawin est  ): 15.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.6 
       Octanol/air (Koa) model:  1.92E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.7497 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6131
      Log Koc:  3.788 

 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 = 2.565 (BCF = 367)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.07E+010  hours   (8.624E+008 days)
    Half-Life from Model Lake : 2.258E+011  hours   (9.408E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.000709        5.49         1000       
   Water     8.18            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.38            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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