ChemSpider 2D Image | 2-[(9,10-Dioxo-9,10-dihydro-1-anthracenyl)amino]-2-oxoethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate | C28H21NO8

2-[(9,10-Dioxo-9,10-dihydro-1-anthracenyl)amino]-2-oxoethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

  • Molecular FormulaC28H21NO8
  • Average mass499.468 Da
  • Monoisotopic mass499.126709 Da
  • ChemSpider ID11689299

More details:

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

1,4-Benzodioxin-6-butanoic acid, 2,3-dihydro-γ-oxo-, 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 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate [ACD/IUPAC Name]
2-[(9,10-Dioxo-9,10-dihydro-1-anthracenyl)amino]-2-oxoethyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoat [German] [ACD/IUPAC Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate de 2-[(9,10-dioxo-9,10-dihydro-1-anthracényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 791.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.2±3.0 kJ/mol
Flash Point: 432.7±32.9 °C
Index of Refraction: 1.659
Molar Refractivity: 129.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 736.24
ACD/KOC (pH 5.5): 3924.78
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 736.20
ACD/KOC (pH 7.4): 3924.55
Polar Surface Area: 125 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 66.4±3.0 dyne/cm
Molar Volume: 350.0±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-016  (Modified Grain method)
    Subcooled liquid VP: 2.73E-013 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):  39.1
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.662E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -22.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6982
   Biowin2 (Non-Linear Model)     :   0.5295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0427  (months      )
   Biowin4 (Primary Survey Model) :   3.5593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5104
   Biowin6 (MITI Non-Linear Model):   0.1255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9312
 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):  3.64E-011 Pa (2.73E-013 mm Hg)
  Log Koa (Koawin est  ): 23.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E+004 
       Octanol/air (Koa) model:  1.15E+011 
   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 =  17.8764 E-12 cm3/molecule-sec
      Half-Life =     0.598 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.180 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    :  498.8
      Log Koc:  2.698 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.097E-001  L/mol-sec
  Kb Half-Life at pH 8:      73.094  days   
  Kb Half-Life at pH 7:       2.001  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.410 (BCF = 0.389)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.514E+020  hours   (3.547E+019 days)
    Half-Life from Model Lake : 9.288E+021  hours   (3.87E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.07e-010       14.4         1000       
   Water     35.3            1.44e+003    1000       
   Soil      64.7            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.48e+003 hr

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