ChemSpider 2D Image | Disalicylide | C14H8O4

Disalicylide

  • Molecular FormulaC14H8O4
  • Average mass240.211 Da
  • Monoisotopic mass240.042252 Da
  • ChemSpider ID502094

More details:

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

486-58-8 [RN]
6H,12H-Dibenzo[b,f][1,5]dioxocin-6,12-dion [German] [ACD/IUPAC Name]
6H,12H-Dibenzo[b,f][1,5]dioxocin-6,12-dione [ACD/Index Name]
6H,12H-Dibenzo[b,f][1,5]dioxocine-6,12-dione [ACD/IUPAC Name]
6H,12H-Dibenzo[b,f][1,5]dioxocine-6,12-dione [French] [ACD/IUPAC Name]
Disalicylide
2,10-dioxatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-3,11-dione
2,10-dioxatricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaene-3,11-dione
2,10-dioxatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-3,11-dione
Benzoic acid, 2-hydroxy-, bimol. cyclic ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      2304 (estimated with error: 47) NIST Spectra mainlib_375151, replib_72107

    • Retention Index (Linear):

      2034 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 486588; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 415.3±15.0 °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: 217.2±18.8 °C
Index of Refraction: 1.618
Molar Refractivity: 61.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.47
ACD/KOC (pH 5.5): 1131.07
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 129.47
ACD/KOC (pH 7.4): 1131.07
Polar Surface Area: 53 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 176.6±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-008  (Modified Grain method)
    Subcooled liquid VP: 9.71E-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):  1.108
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.85 mg/L

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

 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]:  1.272E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -5.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9815
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9487  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9591  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7507
   Biowin6 (MITI Non-Linear Model):   0.8091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4163
 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):  0.000129 Pa (9.71E-007 mm Hg)
  Log Koa (Koawin est  ): 9.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0232 
       Octanol/air (Koa) model:  0.000292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.456 
       Mackay model           :  0.65 
       Octanol/air (Koa) model:  0.0228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6663 E-12 cm3/molecule-sec
      Half-Life =     2.917 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.008 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.553 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  457.4
      Log Koc:  2.660 

 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 = 2.251 (BCF = 178.3)
       log Kow used: 3.83 (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:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.68  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.14            70           1000       
   Water     18.4            360          1000       
   Soil      78.8            720          1000       
   Sediment  1.63            3.24e+003    0          
     Persistence Time: 654 hr

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