ChemSpider 2D Image | 4-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-[4-(4-morpholinyl)phenyl]butanamide | C26H25N3O4

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

  • Molecular FormulaC26H25N3O4
  • Average mass443.494 Da
  • Monoisotopic mass443.184509 Da
  • ChemSpider ID2132801

More details:






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

1H-Benz[de]isoquinoline-2(3H)-butanamide, N-[4-(4-morpholinyl)phenyl]-1,3-dioxo- [ACD/Index Name]
4-(1,3-Dioxo-1H-benzo[de]isochinolin-2(3H)-yl)-N-[4-(4-morpholinyl)phenyl]butanamid [German] [ACD/IUPAC Name]
4-(1,3-Dioxo-1H-benzo[de]isoquinoléin-2(3H)-yl)-N-[4-(4-morpholinyl)phényl]butanamide [French] [ACD/IUPAC Name]
4-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-[4-(4-morpholinyl)phenyl]butanamide [ACD/IUPAC Name]
112632-96-9 [RN]
325850-96-2 [RN]
4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-(4-morpholin-4-ylphenyl)butanamide
4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-(4-morpholinophenyl)butanamide
4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-[4-(morpholin-4-yl)phenyl]butanamide
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-morpholin-4-ylphenyl)butanamide

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

BAS 03378392 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 733.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 397.5±32.9 °C
Index of Refraction: 1.679
Molar Refractivity: 125.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 23.01
ACD/KOC (pH 5.5): 215.13
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 97.78
ACD/KOC (pH 7.4): 914.04
Polar Surface Area: 79 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 63.9±3.0 dyne/cm
Molar Volume: 331.6±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  741.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-018  (Modified Grain method)
    Subcooled liquid VP: 1.3E-014 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):  0.2157
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33443 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.428E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -17.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1939
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9014  (months      )
   Biowin4 (Primary Survey Model) :   3.1156  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2547
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4203
 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):  1.73E-012 Pa (1.3E-014 mm Hg)
  Log Koa (Koawin est  ): 21.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+006 
       Octanol/air (Koa) model:  2.96E+008 
   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 = 184.8362 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.694 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    :  3685
      Log Koc:  3.566 

 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 = 1.798 (BCF = 62.79)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.493E+016  hours   (1.455E+015 days)
    Half-Life from Model Lake :  3.81E+017  hours   (1.588E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       3.18e-005       1.39         1000       
   Water     9.81            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.44            1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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