ChemSpider 2D Image | MFCD01312574 | C11H12O5

MFCD01312574

  • Molecular FormulaC11H12O5
  • Average mass224.210 Da
  • Monoisotopic mass224.068466 Da
  • ChemSpider ID2096418

More details:

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

1(3H)-Isobenzofuranone, 3,4,6-trimethoxy- [ACD/Index Name]
189454-29-3 [RN]
3,4,6-Trimethoxy-1(3H)-isobenzofuranone
3,4,6-trimethoxy-1,3-dihydro-1-isobenzofuranone
3,4,6-trimethoxy-1,3-dihydro-2-benzofuran-1-one
3,4,6-Trimethoxy-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
3,4,6-Trimethoxy-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
3,4,6-Triméthoxy-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
3,4,6-Trimethoxyphthalide
MFCD01312574
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

475297_ALDRICH [DBID]
Maybridge3_003361 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 394.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 178.4±27.9 °C
Index of Refraction: 1.540
Molar Refractivity: 54.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.51
ACD/KOC (pH 5.5): 133.10
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.51
ACD/KOC (pH 7.4): 133.10
Polar Surface Area: 54 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 174.9±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000121 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):  2870
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4437.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.943E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -7.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7314
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7190  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8977  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7887
   Biowin6 (MITI Non-Linear Model):   0.8318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7102
 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):  0.0161 Pa (0.000121 mm Hg)
  Log Koa (Koawin est  ): 8.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  0.0002 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00667 
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  0.0158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.8997 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0107 (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 = 0.253 (BCF = 1.789)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.683E+006  hours   (7.011E+004 days)
    Half-Life from Model Lake : 1.836E+007  hours   (7.649E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00618         1.9          1000       
   Water     37.8            900          1000       
   Soil      62.1            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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