ChemSpider 2D Image | MFCD18432359 | C10H6O5

MFCD18432359

  • Molecular FormulaC10H6O5
  • Average mass206.152 Da
  • Monoisotopic mass206.021530 Da
  • ChemSpider ID555144

More details:

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

1,3-Dioxo-1,3-dihydro-2-benzofuran-5-yl acetate [ACD/IUPAC Name]
1,3-Dioxo-1,3-dihydro-2-benzofuran-5-yl-acetat [German] [ACD/IUPAC Name]
1,3-Isobenzofurandione, 5-(acetyloxy)- [ACD/Index Name]
27550-63-6 [RN]
5-(Acetyloxy)-1,3-isobenzofurandione
Acétate de 1,3-dioxo-1,3-dihydro-2-benzofuran-5-yle [French] [ACD/IUPAC Name]
MFCD18432359
4-acetoxy phthalic anhydride
4-ACETOXYPHTHALIC ANHYDRIDE
4-acetoxyphthalicanhydride

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

Density: 1.5±0.1 g/cm3
Boiling Point: 386.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 176.8±23.2 °C
Index of Refraction: 1.586
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.72
ACD/KOC (pH 5.5): 105.75
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.72
ACD/KOC (pH 7.4): 105.75
Polar Surface Area: 70 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 140.2±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000218  (Modified Grain method)
    Subcooled liquid VP: 0.000722 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):  1538
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.845E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -5.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8236
   Biowin2 (Non-Linear Model)     :   0.9846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8838  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7793  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4676
   Biowin6 (MITI Non-Linear Model):   0.3544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6421
 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):  0.0963 Pa (0.000722 mm Hg)
  Log Koa (Koawin est  ): 7.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12E-005 
       Octanol/air (Koa) model:  3.68E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00112 
       Mackay model           :  0.00249 
       Octanol/air (Koa) model:  0.000294 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8148 E-12 cm3/molecule-sec
      Half-Life =    13.126 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00181 (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 = 0.583 (BCF = 3.824)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.102E+004  hours   (459.1 days)
    Half-Life from Model Lake : 1.203E+005  hours   (5014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.25            315          1000       
   Water     28.4            360          1000       
   Soil      70.3            720          1000       
   Sediment  0.0748          3.24e+003    0          
     Persistence Time: 603 hr

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