ChemSpider 2D Image | 4-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide | C20H17N3O4

4-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide

  • Molecular FormulaC20H17N3O4
  • Average mass363.367 Da
  • Monoisotopic mass363.121918 Da
  • ChemSpider ID2245222

More details:

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

1H-Benz[de]isoquinoline-2(3H)-butanamide, N-(5-methyl-3-isoxazolyl)-1,3-dioxo- [ACD/Index Name]
4-(1,3-Dioxo-1H-benzo[de]isochinolin-2(3H)-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamid [German] [ACD/IUPAC Name]
4-(1,3-Dioxo-1H-benzo[de]isoquinoléin-2(3H)-yl)-N-(5-méthyl-1,2-oxazol-3-yl)butanamide [French] [ACD/IUPAC Name]
4-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide [ACD/IUPAC Name]
4-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-N-(5-methyl-isoxazol-3-yl)-butyramide
4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-(5-methyl-3-isoxazolyl)butanamide
4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-(5-methylisoxazol-3-yl)butanamide
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
4-{2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl}-N-(5-methyl-1,2-oxazol-3-yl)butanamide
690248-88-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04291737 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 656.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 350.6±28.7 °C
Index of Refraction: 1.680
Molar Refractivity: 98.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.53
ACD/KOC (pH 5.5): 509.80
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.53
ACD/KOC (pH 7.4): 509.80
Polar Surface Area: 93 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 68.9±3.0 dyne/cm
Molar Volume: 260.5±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-015  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  5.05
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8644 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.333E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -15.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8394
   Biowin2 (Non-Linear Model)     :   0.7535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2671  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0050
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6936
 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):  3.55E-010 Pa (2.66E-012 mm Hg)
  Log Koa (Koawin est  ): 18.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E+003 
       Octanol/air (Koa) model:  2.65E+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 = 184.7677 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.695 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    :  2789
      Log Koc:  3.445 

 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 = 1.011 (BCF = 10.26)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.968E+014  hours   (1.237E+013 days)
    Half-Life from Model Lake : 3.238E+015  hours   (1.349E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       2.3e-005        1.39         1000       
   Water     19.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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