ChemSpider 2D Image | 2,4-Dioxo-4-(9-phenanthryl)butanoic acid | C18H12O4

2,4-Dioxo-4-(9-phenanthryl)butanoic acid

  • Molecular FormulaC18H12O4
  • Average mass292.285 Da
  • Monoisotopic mass292.073547 Da
  • ChemSpider ID17344225

More details:






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

2,4-Dioxo-4-(9-phenanthryl)butanoic acid [ACD/IUPAC Name]
2,4-Dioxo-4-(9-phenanthryl)butansäure [German] [ACD/IUPAC Name]
2,4-dioxo-4-(phenanthren-9-yl)butanoic acid
2,4-dioxo-4-phenanthren-9-yl-butyric acid
9-Phenanthrenebutanoic acid, α,γ-dioxo- [ACD/Index Name]
Acide 2,4-dioxo-4-(9-phénanthryl)butanoïque [French] [ACD/IUPAC Name]
2,4-dioxo-4-pyren-1-yl-butyric acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 546.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 298.2±21.9 °C
Index of Refraction: 1.701
Molar Refractivity: 82.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 71 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 64.6±3.0 dyne/cm
Molar Volume: 214.0±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-010  (Modified Grain method)
    Subcooled liquid VP: 4.67E-008 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):  56.72
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.806 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.594E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -12.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6879
   Biowin2 (Non-Linear Model)     :   0.2785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8954  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7894  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2648
   Biowin6 (MITI Non-Linear Model):   0.0806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2019
 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):  6.23E-006 Pa (4.67E-008 mm Hg)
  Log Koa (Koawin est  ): 14.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.482 
       Octanol/air (Koa) model:  193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8961 E-12 cm3/molecule-sec
      Half-Life =     0.829 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.953 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  111.6
      Log Koc:  2.048 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.614E+011  hours   (1.506E+010 days)
    Half-Life from Model Lake : 3.942E+012  hours   (1.643E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       1.46e-006       19.9         1000       
   Water     23.4            360          1000       
   Soil      76.6            720          1000       
   Sediment  0.0782          3.24e+003    0          
     Persistence Time: 704 hr




                    

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