ChemSpider 2D Image | 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione | C25H22N2O3

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione

  • Molecular FormulaC25H22N2O3
  • Average mass398.454 Da
  • Monoisotopic mass398.163055 Da
  • ChemSpider ID2165802

More details:

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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-4-oxobutyl]- [ACD/Index Name]
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione
2-[4-(3,4-Dihydro-1H-isoquinolin-2-yl)-4-oxo-butyl]-benzo[de]isoquinoline-1,3-dione
2-[4-(3,4-Dihydro-2(1H)-isochinolinyl)-4-oxobutyl]-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[4-(3,4-Dihydro-2(1H)-isoquinoléinyl)-4-oxobutyl]-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[4-(3,4-Dihydro-2(1H)-isoquinolinyl)-4-oxobutyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
112632-96-9 [RN]
2-(4-(3,4-dihydroisoquinolin-2(1H)-yl)-4-oxobutyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-[4-(3,4-dihydroisoquinolin-2(1H)-yl)-4-oxobutyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
3-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butyl]-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03353052 [DBID]
BIM-0002714.P001 [DBID]
CBMicro_002610 [DBID]
EU-0073011 [DBID]
MLS000528273 [DBID]
SMR000120848 [DBID]
ZINC04134801 [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: 649.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.7±3.0 kJ/mol
    Flash Point: 304.1±23.9 °C
    Index of Refraction: 1.672
    Molar Refractivity: 114.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 617.31
    ACD/KOC (pH 5.5): 3459.73
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 617.31
    ACD/KOC (pH 7.4): 3459.73
    Polar Surface Area: 58 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 60.5±3.0 dyne/cm
    Molar Volume: 304.3±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-015  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  0.0912
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.650E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -14.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8227
   Biowin2 (Non-Linear Model)     :   0.6500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1896  (months      )
   Biowin4 (Primary Survey Model) :   3.4097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2079
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8573
 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):  3E-010 Pa (2.25E-012 mm Hg)
  Log Koa (Koawin est  ): 18.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+004 
       Octanol/air (Koa) model:  5.53E+005 
   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 =  63.9429 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.007 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    :  6.594E+004
      Log Koc:  4.819 

 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 = 2.389 (BCF = 244.7)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.053E+013  hours   (4.387E+011 days)
    Half-Life from Model Lake : 1.149E+014  hours   (4.786E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.000421        4.02         1000       
   Water     8.5             1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.61            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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