ChemSpider 2D Image | 5-{[(3,4-Dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-2-furoic acid | C17H14O6

5-{[(3,4-Dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-2-furoic acid

  • Molecular FormulaC17H14O6
  • Average mass314.289 Da
  • Monoisotopic mass314.079041 Da
  • ChemSpider ID656888

More details:

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

2-Furancarboxylic acid, 5-[[(3,4-dimethyl-2-oxo-2H-1-benzopyran-7-yl)oxy]methyl]- [ACD/Index Name]
5-{[(3,4-Dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-2-furoesäure [German] [ACD/IUPAC Name]
5-{[(3,4-Dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-2-furoic acid [ACD/IUPAC Name]
Acide 5-{[(3,4-diméthyl-2-oxo-2H-chromén-7-yl)oxy]méthyl}-2-furoïque [French] [ACD/IUPAC Name]
376376-17-9 [RN]
5-(((3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy)methyl)furan-2-carboxylic acid
5-[(3,4-dimethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid

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

EU-0013593 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 546.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 284.2±30.1 °C
    Index of Refraction: 1.598
    Molar Refractivity: 79.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 1.29
    ACD/BCF (pH 5.5): 1.53
    ACD/KOC (pH 5.5): 10.10
    ACD/LogD (pH 7.4): 0.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.73
    Polar Surface Area: 86 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 233.1±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-010  (Modified Grain method)
    Subcooled liquid VP: 5.07E-008 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):  12.65
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5289 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Methacrylates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.919E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -10.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0809
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6746  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7081  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6793
   Biowin6 (MITI Non-Linear Model):   0.5451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8079
 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):  6.76E-006 Pa (5.07E-008 mm Hg)
  Log Koa (Koawin est  ): 13.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.444 
       Octanol/air (Koa) model:  9.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.1028 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.245 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  554.4
      Log Koc:  2.744 

 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: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.329E+008  hours   (2.637E+007 days)
    Half-Life from Model Lake : 6.904E+009  hours   (2.877E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.000297        0.276        1000       
   Water     11.9            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.683           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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