ChemSpider 2D Image | MFCD00436658 | C13H10O4

MFCD00436658

  • Molecular FormulaC13H10O4
  • Average mass230.216 Da
  • Monoisotopic mass230.057907 Da
  • ChemSpider ID628677

More details:

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

2,4-Pentanedione, 3-(3-oxo-1(3H)-isobenzofuranylidene)- [ACD/Index Name]
3-(3-oxo-1,3-dihydroisobenzofuran-1-ylidene)pentane-2,4-dione
3-(3-Oxo-2-benzofuran-1(3H)-yliden)-2,4-pentandion [German] [ACD/IUPAC Name]
3-(3-Oxo-2-benzofuran-1(3H)-ylidene)-2,4-pentanedione [ACD/IUPAC Name]
3-(3-Oxo-2-benzofuran-1(3H)-ylidène)-2,4-pentanedione [French] [ACD/IUPAC Name]
MFCD00436658
3-(3-oxoisobenzofuranylidene)pentane-2,4-dione

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

ZINC00121584 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 433.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 196.6±28.8 °C
Index of Refraction: 1.581
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 8.98
ACD/KOC (pH 5.5): 167.55
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 8.98
ACD/KOC (pH 7.4): 167.55
Polar Surface Area: 60 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 175.2±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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-006  (Modified Grain method)
    Subcooled liquid VP: 1.85E-005 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):  4.237e+004
       log Kow used: -0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  546.41 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diketones
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.144E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -9.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8258
   Biowin2 (Non-Linear Model)     :   0.9485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7857  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6401
   Biowin6 (MITI Non-Linear Model):   0.6253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3167
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00247 Pa (1.85E-005 mm Hg)
  Log Koa (Koawin est  ): 9.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.000483 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0421 
       Mackay model           :  0.0887 
       Octanol/air (Koa) model:  0.0372 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.9751 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.411 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.309000 E-17 cm3/molecule-sec
      Half-Life =     0.075 Days (at 7E11 mol/cm3)
      Half-Life =      1.797 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.12
      Log Koc:  1.083 

 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: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.056E+008  hours   (4.401E+006 days)
    Half-Life from Model Lake : 1.152E+009  hours   (4.801E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000207        1.1          1000       
   Water     38.7            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

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