ChemSpider 2D Image | 9-Ethynyl-1,4-acridinedione | C15H7NO2

9-Ethynyl-1,4-acridinedione

  • Molecular FormulaC15H7NO2
  • Average mass233.222 Da
  • Monoisotopic mass233.047684 Da
  • ChemSpider ID8927414

More details:






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

1,4-Acridinedione, 9-ethynyl- [ACD/Index Name]
9-Ethinyl-1,4-acridindion [German] [ACD/IUPAC Name]
9-Ethynyl-1,4-acridinedione [ACD/IUPAC Name]
9-Éthynyl-1,4-acridinedione [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 484.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 244.5±35.1 °C
Index of Refraction: 1.712
Molar Refractivity: 65.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.10
ACD/KOC (pH 5.5): 462.32
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.10
ACD/KOC (pH 7.4): 462.32
Polar Surface Area: 47 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 71.7±5.0 dyne/cm
Molar Volume: 168.0±5.0 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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-007  (Modified Grain method)
    Subcooled liquid VP: 4.77E-006 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):  492
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  249.45 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.294E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -11.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6502
   Biowin2 (Non-Linear Model)     :   0.2299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6388  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2990
   Biowin6 (MITI Non-Linear Model):   0.1189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4765
 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):  0.000636 Pa (4.77E-006 mm Hg)
  Log Koa (Koawin est  ): 13.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00472 
       Octanol/air (Koa) model:  13.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.146 
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5168 E-12 cm3/molecule-sec
      Half-Life =     0.929 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.145 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.211000 E-17 cm3/molecule-sec
      Half-Life =     5.431 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.21 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  581.3
      Log Koc:  2.764 

 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 = 0.059 (BCF = 1.147)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.617E+010  hours   (6.737E+008 days)
    Half-Life from Model Lake : 1.764E+011  hours   (7.35E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       6.3e-007        19           1000       
   Water     21.6            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.0921          8.1e+003     0          
     Persistence Time: 1.46e+003 hr




                    

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