ChemSpider 2D Image | [2-(4-Oxo-4H-chromen-3-yl)-1,3-dioxolan-4-yl]methyl salicylate | C20H16O7

[2-(4-Oxo-4H-chromen-3-yl)-1,3-dioxolan-4-yl]methyl salicylate

  • Molecular FormulaC20H16O7
  • Average mass368.337 Da
  • Monoisotopic mass368.089600 Da
  • ChemSpider ID4465707

More details:

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

[2-(4-Oxo-4H-chromen-3-yl)-1,3-dioxolan-4-yl]methyl salicylate [ACD/IUPAC Name]
[2-(4-Oxo-4H-chromen-3-yl)-1,3-dioxolan-4-yl]methylsalicylat [German] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-, [2-(4-oxo-4H-1-benzopyran-3-yl)-1,3-dioxolan-4-yl]methyl ester [ACD/Index Name]
Salicylate de [2-(4-oxo-4H-chromén-3-yl)-1,3-dioxolan-4-yl]méthyle [French] [ACD/IUPAC Name]
[2-(4-oxo-4H-chromen-3-yl)-1,3-dioxolan-4-yl]methyl 2-hydroxybenzoate
[2-(4-oxochromen-3-yl)-1,3-dioxolan-4-yl]methyl 2-hydroxybenzoate
893763-89-8 [RN]
MFCD07658420

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

A4080/0173908 [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: 522.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 187.0±23.6 °C
    Index of Refraction: 1.628
    Molar Refractivity: 92.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 296.39
    ACD/KOC (pH 5.5): 2044.54
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 239.86
    ACD/KOC (pH 7.4): 1654.57
    Polar Surface Area: 91 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 261.3±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-011  (Modified Grain method)
    Subcooled liquid VP: 2E-009 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):  29.57
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.604 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.950E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -11.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3062
   Biowin2 (Non-Linear Model)     :   0.0914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4838  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6204  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5061
   Biowin6 (MITI Non-Linear Model):   0.1377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4918
 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):  2.67E-007 Pa (2E-009 mm Hg)
  Log Koa (Koawin est  ): 15.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.3 
       Octanol/air (Koa) model:  356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.2572 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.542 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.35
      Log Koc:  1.877 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.224E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.540  days   
  Kb Half-Life at pH 7:       2.670  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.975 (BCF = 9.45)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.579E+010  hours   (1.491E+009 days)
    Half-Life from Model Lake : 3.904E+011  hours   (1.627E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.000149        1.88         1000       
   Water     12              900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.508           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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