ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-2-[(9-oxo-9H-benzo[c]indolo[3,2,1-ij][1,5]naphthyridin-5-yl)oxy]acetamide | C28H19N3O5

N-(1,3-Benzodioxol-5-ylmethyl)-2-[(9-oxo-9H-benzo[c]indolo[3,2,1-ij][1,5]naphthyridin-5-yl)oxy]acetamide

  • Molecular FormulaC28H19N3O5
  • Average mass477.468 Da
  • Monoisotopic mass477.132477 Da
  • ChemSpider ID17472443

More details:

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

Acetamide, N-(1,3-benzodioxol-5-ylmethyl)-2-[(9-oxo-9H-benz[c]indolo[3,2,1-ij][1,5]naphthyridin-5-yl)oxy]- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-2-[(9-oxo-9H-benzo[c]indolo[3,2,1-ij][1,5]naphthyridin-5-yl)oxy]acetamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-2-[(9-oxo-9H-benzo[c]indolo[3,2,1-ij][1,5]naphthyridin-5-yl)oxy]acetamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-2-[(9-oxo-9H-benzo[c]indolo[3,2,1-ij][1,5]naphtyridin-5-yl)oxy]acétamide [French] [ACD/IUPAC Name]
904513-88-8 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 751.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 109.6±3.0 kJ/mol
    Flash Point: 408.4±32.9 °C
    Index of Refraction: 1.753
    Molar Refractivity: 129.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 724.68
    ACD/KOC (pH 5.5): 3519.81
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1016.28
    ACD/KOC (pH 7.4): 4936.12
    Polar Surface Area: 92 Å2
    Polarizability: 51.4±0.5 10-24cm3
    Surface Tension: 63.0±7.0 dyne/cm
    Molar Volume: 317.4±7.0 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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  739.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-018  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  0.1769
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.877 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.39E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.138E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -18.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1676
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0143  (months      )
   Biowin4 (Primary Survey Model) :   3.4219  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1725
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2158
 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):  1.93E-012 Pa (1.45E-014 mm Hg)
  Log Koa (Koawin est  ): 21.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+006 
       Octanol/air (Koa) model:  1E+009 
   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 = 428.1012 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.989 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   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    :  3.122E+004
      Log Koc:  4.494 

 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 = 1.681 (BCF = 48.02)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.731E+017  hours   (7.213E+015 days)
    Half-Life from Model Lake : 1.889E+018  hours   (7.869E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       6.06e-006       0.495        1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.32            1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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