ChemSpider 2D Image | 3,3'-Oxybis(2-benzofuran-1(3H)-one) | C16H10O5

3,3'-Oxybis(2-benzofuran-1(3H)-one)

  • Molecular FormulaC16H10O5
  • Average mass282.248 Da
  • Monoisotopic mass282.052826 Da
  • ChemSpider ID350639

More details:






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

1(3H)-Isobenzofuranone, 3,3'-oxybis- [ACD/Index Name]
3,3'-Oxybis(2-benzofuran-1(3H)-on) [German] [ACD/IUPAC Name]
3,3'-Oxybis(2-benzofuran-1(3H)-one) [ACD/IUPAC Name]
3,3'-Oxybis(2-benzofuran-1(3H)-one) [French] [ACD/IUPAC Name]
1(3H)-Isobenzofuranone, 3,3'-oxybis- (en)
3-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-3H-2-benzofuran-1-one
65543-72-8 [RN]
AC1L9AMQ
AG-J-70204
AGN-PC-0JQ62H
More...

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

AIDS153478 [DBID]
AIDS-153478 [DBID]
NSC700246 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 526.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 237.9±30.2 °C
Index of Refraction: 1.668
Molar Refractivity: 71.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.17
ACD/KOC (pH 5.5): 379.63
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.17
ACD/KOC (pH 7.4): 379.63
Polar Surface Area: 62 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 64.7±5.0 dyne/cm
Molar Volume: 191.2±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-009  (Modified Grain method)
    Subcooled liquid VP: 1.48E-007 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):  258.5
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  296.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.583E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -8.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6142
   Biowin2 (Non-Linear Model)     :   0.9766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8472  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8887  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6076
   Biowin6 (MITI Non-Linear Model):   0.6567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2253
 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):  1.97E-005 Pa (1.48E-007 mm Hg)
  Log Koa (Koawin est  ): 11.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.152 
       Octanol/air (Koa) model:  0.0281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.846 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.692 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6700 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.929 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.885 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  153
      Log Koc:  2.185 

 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 = 0.904 (BCF = 8.024)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.827E+007  hours   (1.595E+006 days)
    Half-Life from Model Lake : 4.175E+008  hours   (1.74E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.00408         7.86         1000       
   Water     22              360          1000       
   Soil      77.9            720          1000       
   Sediment  0.0849          3.24e+003    0          
     Persistence Time: 716 hr




                    

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