ChemSpider 2D Image | 5-{[(2-Oxo-2H-chromen-7-yl)oxy]methyl}-2-furoic acid | C15H10O6

5-{[(2-Oxo-2H-chromen-7-yl)oxy]methyl}-2-furoic acid

  • Molecular FormulaC15H10O6
  • Average mass286.236 Da
  • Monoisotopic mass286.047729 Da
  • ChemSpider ID615246

More details:






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

2-Furancarboxylic acid, 5-[[(2-oxo-2H-1-benzopyran-7-yl)oxy]methyl]- [ACD/Index Name]
5-{[(2-Oxo-2H-chromen-7-yl)oxy]methyl}-2-furoesäure [German] [ACD/IUPAC Name]
5-{[(2-Oxo-2H-chromen-7-yl)oxy]methyl}-2-furoic acid [ACD/IUPAC Name]
Acide 5-{[(2-oxo-2H-chromén-7-yl)oxy]méthyl}-2-furoïque [French] [ACD/IUPAC Name]
374762-23-9 [RN]
5-(((2-oxo-2H-chromen-7-yl)oxy)methyl)furan-2-carboxylic acid
5-(2-Oxo-2H-chromen-7-yloxymethyl)-furan-2-carboxylic acid
5-[(2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid
5-[(2-oxochromen-7-yloxy)methyl]furan-2-carboxylic acid
5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0046906 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 549.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 286.3±30.1 °C
    Index of Refraction: 1.630
    Molar Refractivity: 70.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 0.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.36
    ACD/LogD (pH 7.4): -0.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 86 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 197.1±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) =  0.95
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  463.81  (Adapted Stein & Brown method)
        Melting Pt (deg C):  195.69  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.57E-009  (Modified Grain method)
        Subcooled liquid VP: 2.23E-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):  2281
           log Kow used: 0.95 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  594.84 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates-acid
           Vinyl/Allyl Ethers-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.70E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.895E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.95  (KowWin est)
      Log Kaw used:  -8.820  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.770
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6150
       Biowin2 (Non-Linear Model)     :   0.8825
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7860  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6617  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5744
       Biowin6 (MITI Non-Linear Model):   0.3328
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4504
     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):  2.97E-005 Pa (2.23E-007 mm Hg)
      Log Koa (Koawin est  ): 9.770
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.101 
           Octanol/air (Koa) model:  0.00145 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.785 
           Mackay model           :  0.89 
           Octanol/air (Koa) model:  0.104 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 277.8230 E-12 cm3/molecule-sec
          Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    27.719 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     4.860000 E-17 cm3/molecule-sec
          Half-Life =     0.236 Days (at 7E11 mol/cm3)
          Half-Life =      5.659 Hrs
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.837 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  28.83
          Log Koc:  1.460 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.95 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.677E+007  hours   (1.115E+006 days)
        Half-Life from Model Lake : 2.921E+008  hours   (1.217E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.88  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  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       0.00488         0.794        1000       
       Water     35.4            360          1000       
       Soil      64.5            720          1000       
       Sediment  0.0702          3.24e+003    0          
         Persistence Time: 588 hr
    
    
    
    
                        

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