ChemSpider 2D Image | 5-Phenoxy-2-benzofuran-1,3-dione | C14H8O4

5-Phenoxy-2-benzofuran-1,3-dione

  • Molecular FormulaC14H8O4
  • Average mass240.211 Da
  • Monoisotopic mass240.042252 Da
  • ChemSpider ID19143460

More details:

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

1,3-Isobenzofurandione, 5-phenoxy- [ACD/Index Name]
21345-01-7 [RN]
5-phenoxy-1,3-dihydro-2-benzofuran-1,3-dione
5-Phenoxy-2-benzofuran-1,3-dion [German] [ACD/IUPAC Name]
5-Phenoxy-2-benzofuran-1,3-dione [ACD/IUPAC Name]
5-Phénoxy-2-benzofurane-1,3-dione [French] [ACD/IUPAC Name]
[21345-01-7] [RN]
4-Phenoxyphthalic anhydride
5-Phenoxyisobenzo[b]furan-1,3-dione
5-Phenoxyisobenzofuran-1,3-dione
More...

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

CCRIS 4693 [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: 414.9±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 187.8±24.0 °C
    Index of Refraction: 1.637
    Molar Refractivity: 62.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 62.48
    ACD/KOC (pH 5.5): 671.45
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 62.48
    ACD/KOC (pH 7.4): 671.45
    Polar Surface Area: 53 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 173.1±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-006  (Modified Grain method)
    Subcooled liquid VP: 5.06E-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):  8.035
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  317.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.293E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -5.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8932
   Biowin2 (Non-Linear Model)     :   0.9745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6322  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2585
   Biowin6 (MITI Non-Linear Model):   0.1067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4688
 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):  0.00675 Pa (5.06E-005 mm Hg)
  Log Koa (Koawin est  ): 9.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000445 
       Octanol/air (Koa) model:  0.000582 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0158 
       Mackay model           :  0.0344 
       Octanol/air (Koa) model:  0.0445 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8110 E-12 cm3/molecule-sec
      Half-Life =     1.570 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  168.3
      Log Koc:  2.226 

 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 = 2.476 (BCF = 299.5)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6530  hours   (272.1 days)
    Half-Life from Model Lake : 7.137E+004  hours   (2974 days)

 Removal In Wastewater Treatment:
    Total removal:              36.34  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.487           37.7         1000       
   Water     13.6            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  4.34            8.1e+003     0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement