ChemSpider 2D Image | 4-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-(tetrahydro-2-furanylmethyl)butanamide | C21H22N2O4

4-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-(tetrahydro-2-furanylmethyl)butanamide

  • Molecular FormulaC21H22N2O4
  • Average mass366.410 Da
  • Monoisotopic mass366.157959 Da
  • ChemSpider ID2135005

More details:

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

1H-Benz[de]isoquinoline-2(3H)-butanamide, 1,3-dioxo-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
4-(1,3-Dioxo-1H-benzo[de]isochinolin-2(3H)-yl)-N-(tetrahydro-2-furanylmethyl)butanamid [German] [ACD/IUPAC Name]
4-(1,3-Dioxo-1H-benzo[de]isoquinoléin-2(3H)-yl)-N-(tétrahydro-2-furanylméthyl)butanamide [French] [ACD/IUPAC Name]
4-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-(tetrahydro-2-furanylmethyl)butanamide [ACD/IUPAC Name]
112632-96-9 [RN]
325850-97-3 [RN]
4-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-N-(tetrahydro-furan-2-ylmethyl)-butyramide
4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-((tetrahydrofuran-2-yl)methyl)butanamide
4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-(tetrahydrofuran-2-ylmethyl)butanamide
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)butanamide

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

BAS 00791801 [DBID]
BIM-0027320.P001 [DBID]
CBMicro_027482 [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: 637.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 339.0±24.6 °C
    Index of Refraction: 1.621
    Molar Refractivity: 100.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.45
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 9.85
    ACD/KOC (pH 5.5): 179.01
    ACD/LogD (pH 7.4): 1.61
    ACD/BCF (pH 7.4): 9.85
    ACD/KOC (pH 7.4): 179.01
    Polar Surface Area: 76 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 285.5±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-015  (Modified Grain method)
    Subcooled liquid VP: 3.44E-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):  5.265
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.497 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.396E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -16.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4359
   Biowin2 (Non-Linear Model)     :   0.0506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3266  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0687
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7783
 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):  4.59E-010 Pa (3.44E-012 mm Hg)
  Log Koa (Koawin est  ): 18.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54E+003 
       Octanol/air (Koa) model:  4.63E+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 =  62.9829 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.038 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    :  777
      Log Koc:  2.890 

 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 = 0.978 (BCF = 9.506)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.718E+014  hours   (2.383E+013 days)
    Half-Life from Model Lake : 6.238E+015  hours   (2.599E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       9.32e-006       4.08         1000       
   Water     20              900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.0975          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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