ChemSpider 2D Image | 4-Methoxy-2-benzofuran-1,3-dione | C9H6O4

4-Methoxy-2-benzofuran-1,3-dione

  • Molecular FormulaC9H6O4
  • Average mass178.141 Da
  • Monoisotopic mass178.026611 Da
  • ChemSpider ID256888

More details:

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

1,3-Isobenzofurandione, 4-methoxy- [ACD/Index Name]
14963-96-3 [RN]
4-Methoxy-2-benzofuran-1,3-dion [German] [ACD/IUPAC Name]
4-Methoxy-2-benzofuran-1,3-dione [ACD/IUPAC Name]
4-Méthoxy-2-benzofurane-1,3-dione [French] [ACD/IUPAC Name]
4-methoxyisobenzofuran-1,3-dione
1,3-Isobenzofurandione, 4-methoxy- (9CI)
1,3-Isobenzofurandione,4-methoxy-
1,3-Isobenzofurandione,4-methoxy-(9CI)
1500-94-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC156146 [DBID]
NSC239373 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 351.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.7±3.0 kJ/mol
    Flash Point: 160.6±23.2 °C
    Index of Refraction: 1.584
    Molar Refractivity: 42.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.51
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 6.32
    ACD/KOC (pH 5.5): 130.22
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 6.32
    ACD/KOC (pH 7.4): 130.22
    Polar Surface Area: 53 Å2
    Polarizability: 16.8±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 126.6±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00213  (Modified Grain method)
    Subcooled liquid VP: 0.00399 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):  820.4
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14138 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.086E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -4.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7946
   Biowin2 (Non-Linear Model)     :   0.9386
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7474  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4025
   Biowin6 (MITI Non-Linear Model):   0.2861
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6482
 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):  0.532 Pa (0.00399 mm Hg)
  Log Koa (Koawin est  ): 6.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E-006 
       Octanol/air (Koa) model:  2.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000204 
       Mackay model           :  0.000451 
       Octanol/air (Koa) model:  0.000181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0923 E-12 cm3/molecule-sec
      Half-Life =     1.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.117 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000327 (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 = 0.955 (BCF = 9.021)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2085  hours   (86.89 days)
    Half-Life from Model Lake : 2.286E+004  hours   (952.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.881           28.2         1000       
   Water     26.4            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 952 hr

    Click to predict properties on the Chemicalize site


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