ChemSpider 2D Image | N-(9,10-Dioxo-9,10-dihydro-1-anthracenyl)-5-methyl-2-furamide | C20H13NO4

N-(9,10-Dioxo-9,10-dihydro-1-anthracenyl)-5-methyl-2-furamide

  • Molecular FormulaC20H13NO4
  • Average mass331.322 Da
  • Monoisotopic mass331.084473 Da
  • ChemSpider ID2204105

More details:

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

2-Furancarboxamide, N-(9,10-dihydro-9,10-dioxo-1-anthracenyl)-5-methyl- [ACD/Index Name]
N-(9,10-Dioxo-9,10-dihydro-1-anthracenyl)-5-methyl-2-furamid [German] [ACD/IUPAC Name]
N-(9,10-Dioxo-9,10-dihydro-1-anthracenyl)-5-methyl-2-furamide [ACD/IUPAC Name]
N-(9,10-Dioxo-9,10-dihydro-1-anthracényl)-5-méthyl-2-furamide [French] [ACD/IUPAC Name]
N-(9,10-Dioxo-9,10-dihydroanthracen-1-yl)-5-methyl-2-furamide
362500-38-7 [RN]
5-Methyl-furan-2-carboxylic acid (9,10-dioxo-9,10-dihydro-anthracen-1-yl)-amide
MFCD01353210
N-(9,10-dioxo-9,10-dihydroanthracen-1-yl)-5-methylfuran-2-carboxamide
N-(9,10-dioxoanthracen-1-yl)-5-methylfuran-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0016518 [DBID]
ZINC04179264 [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: 472.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 239.4±28.7 °C
    Index of Refraction: 1.688
    Molar Refractivity: 90.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.00
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 549.83
    ACD/KOC (pH 5.5): 3184.61
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 549.81
    ACD/KOC (pH 7.4): 3184.52
    Polar Surface Area: 76 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 65.4±3.0 dyne/cm
    Molar Volume: 237.0±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.58E-012  (Modified Grain method)
    Subcooled liquid VP: 1.74E-009 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):  0.05389
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.079819 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.94E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.750E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -13.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8683
   Biowin2 (Non-Linear Model)     :   0.6607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2930  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4622  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2040
   Biowin6 (MITI Non-Linear Model):   0.0432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7462
 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):  2.32E-007 Pa (1.74E-009 mm Hg)
  Log Koa (Koawin est  ): 18.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.9 
       Octanol/air (Koa) model:  4.36E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.0379 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  365.4
      Log Koc:  2.563 

 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 = 2.123 (BCF = 132.8)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.94E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.342E+012  hours   (5.593E+010 days)
    Half-Life from Model Lake : 1.464E+013  hours   (6.101E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       4.12e-006       2.52         1000       
   Water     9.18            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  12.4            8.1e+003     0          
     Persistence Time: 2.09e+003 hr

    Click to predict properties on the Chemicalize site


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