ChemSpider 2D Image | 2-[1-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-1-oxo-2-propanyl]-1H-isoindole-1,3(2H)-dione | C25H20N2O3

2-[1-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-1-oxo-2-propanyl]-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC25H20N2O3
  • Average mass396.438 Da
  • Monoisotopic mass396.147400 Da
  • ChemSpider ID2374280

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[2-(10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)-1-methyl-2-oxoethyl]- [ACD/Index Name]
2-[1-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-1-oxo-2-propanyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[1-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-1-oxo-2-propanyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[1-(10,11-Dihydro-5H-dibenzo[b,f]azépin-5-yl)-1-oxo-2-propanyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-1-oxopropan-2-yl]-1H-isoindole-1,3(2H)-dione
2-(2-(10H,11H-dibenzo[b,f]azepin-5-yl)-1-methyl-2-oxoethyl)benzo[c]azoline-1,3-dione
2-[(2S)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
2-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
2-[2-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-1-methyl-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
2-[2-(10,11-Dihydro-dibenzo[b,f]azepin-5-yl)-1-methyl-2-oxo-ethyl]-isoindole-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00861800 [DBID]
BIM-0000733.P001 [DBID]
CBMicro_000722 [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: 627.7±54.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 291.2±23.6 °C
    Index of Refraction: 1.667
    Molar Refractivity: 111.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.94
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1235.55
    ACD/KOC (pH 5.5): 5685.27
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1235.55
    ACD/KOC (pH 7.4): 5685.27
    Polar Surface Area: 58 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 299.3±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-014  (Modified Grain method)
    Subcooled liquid VP: 6.75E-012 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):  0.1057
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18707 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.379E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -11.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8783
   Biowin2 (Non-Linear Model)     :   0.7729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1192  (months      )
   Biowin4 (Primary Survey Model) :   3.3441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4037
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3660
 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):  9E-010 Pa (6.75E-012 mm Hg)
  Log Koa (Koawin est  ): 15.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E+003 
       Octanol/air (Koa) model:  388 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.7972 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.342 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    :  1.824E+004
      Log Koc:  4.261 

 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 = 2.342 (BCF = 219.8)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.448E+009  hours   (3.52E+008 days)
    Half-Life from Model Lake : 9.215E+010  hours   (3.84E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.061           4.68         1000       
   Water     11              1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  2.91            1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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