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Search term: MF = 'C_{24}H_{15}NO_{7}'
ChemSpider 2D Image | 2-[(9,10-Dioxo-9,10-dihydro-1-anthracenyl)amino]-2-oxoethyl 1,3-benzodioxole-5-carboxylate | C24H15NO7

2-[(9,10-Dioxo-9,10-dihydro-1-anthracenyl)amino]-2-oxoethyl 1,3-benzodioxole-5-carboxylate

  • Molecular FormulaC24H15NO7
  • Average mass429.378 Da
  • Monoisotopic mass429.084839 Da
  • ChemSpider ID3880110

More details:

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

1,3-Benzodioxole-5-carboxylate de 2-[(9,10-dioxo-9,10-dihydro-1-anthracényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
1,3-Benzodioxole-5-carboxylic acid, 2-[(9,10-dihydro-9,10-dioxo-1-anthracenyl)amino]-2-oxoethyl ester [ACD/Index Name]
2-[(9,10-Dioxo-9,10-dihydro-1-anthracenyl)amino]-2-oxoethyl 1,3-benzodioxole-5-carboxylate [ACD/IUPAC Name]
2-[(9,10-Dioxo-9,10-dihydro-1-anthracenyl)amino]-2-oxoethyl-1,3-benzodioxol-5-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 736.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.5±3.0 kJ/mol
Flash Point: 399.2±32.9 °C
Index of Refraction: 1.700
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 271.12
ACD/KOC (pH 5.5): 1919.82
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 271.10
ACD/KOC (pH 7.4): 1919.69
Polar Surface Area: 108 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 72.6±3.0 dyne/cm
Molar Volume: 285.6±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-015  (Modified Grain method)
    Subcooled liquid VP: 4.31E-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):  0.1864
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.919E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -16.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2464
   Biowin2 (Non-Linear Model)     :   0.0166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2740  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2887
   Biowin6 (MITI Non-Linear Model):   0.0295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8408
 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):  5.75E-010 Pa (4.31E-012 mm Hg)
  Log Koa (Koawin est  ): 20.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E+003 
       Octanol/air (Koa) model:  4.26E+007 
   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 = 191.1877 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.671 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.804E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.572  years  
  Kb Half-Life at pH 7:      45.718  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.095 (BCF = 12.44)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.27E+015  hours   (1.363E+014 days)
    Half-Life from Model Lake : 3.567E+016  hours   (1.486E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       1.15e-006       1.07         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.704           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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