ChemSpider 2D Image | 3-(4,5-Dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-2,4-pentanedione | C15H16O6

3-(4,5-Dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-2,4-pentanedione

  • Molecular FormulaC15H16O6
  • Average mass292.284 Da
  • Monoisotopic mass292.094696 Da
  • ChemSpider ID2139266

More details:

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

2,4-Pentanedione, 3-(1,3-dihydro-4,5-dimethoxy-3-oxo-1-isobenzofuranyl)- [ACD/Index Name]
3-(4,5-Dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-2,4-pentandion [German] [ACD/IUPAC Name]
3-(4,5-Dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-2,4-pentanedione [ACD/IUPAC Name]
3-(4,5-Diméthoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-2,4-pentanedione [French] [ACD/IUPAC Name]
3-(4,5-Dimethoxy-3-oxo-1,3-dihydro-isobenzofuran-1-yl)-pentane-2,4-dione

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

BAS 01416908 [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: 486.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 217.6±28.8 °C
Index of Refraction: 1.530
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.69
ACD/KOC (pH 5.5): 163.48
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.71
ACD/KOC (pH 7.4): 145.03
Polar Surface Area: 79 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 233.4±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) =  -0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.3E-008  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  1.583e+004
       log Kow used: -0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5639.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.016E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.08  (KowWin est)
  Log Kaw used:  -11.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0601
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5323  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7648  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7699
   Biowin6 (MITI Non-Linear Model):   0.7903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0617
 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):  0.000284 Pa (2.13E-006 mm Hg)
  Log Koa (Koawin est  ): 11.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  0.186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.276 
       Mackay model           :  0.458 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.1821 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.367 (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]:
    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: -0.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.735E+010  hours   (1.556E+009 days)
    Half-Life from Model Lake : 4.075E+011  hours   (1.698E+010 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       5.51e-007       5.02         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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