ChemSpider 2D Image | Methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methyl-2-furoate | C15H14O6

Methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methyl-2-furoate

  • Molecular FormulaC15H14O6
  • Average mass290.268 Da
  • Monoisotopic mass290.079041 Da
  • ChemSpider ID509817

More details:






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

2-Furancarboxylic acid, 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methyl-, methyl ester [ACD/Index Name]
4-[2-(2,4-Dihydroxyphényl)-2-oxoéthyl]-5-méthyl-2-furoate de méthyle [French] [ACD/IUPAC Name]
Furan-2-carboxylic acid, 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methyl-, methyl ester
Methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methyl-2-furoate [ACD/IUPAC Name]
methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate
Methyl-4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methyl-2-furoat [German] [ACD/IUPAC Name]
4-[2-(2,4-Dihydroxy-phenyl)-2-oxo-ethyl]-5-methyl-furan-2-carboxylic acid methyl ester
cid_586512

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

MLS000056777 [DBID]
SMR000065618 [DBID]
ZINC00055597 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 506.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 260.2±26.8 °C
Index of Refraction: 1.597
Molar Refractivity: 73.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.18
ACD/KOC (pH 5.5): 990.58
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 50.36
ACD/KOC (pH 7.4): 461.10
Polar Surface Area: 97 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 215.5±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-009  (Modified Grain method)
    Subcooled liquid VP: 7.53E-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):  261.6
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.789E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -11.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1313
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6385  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4575
   Biowin6 (MITI Non-Linear Model):   0.2859
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1774
 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):  1E-005 Pa (7.53E-008 mm Hg)
  Log Koa (Koawin est  ): 14.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.299 
       Octanol/air (Koa) model:  39.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.915 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.3341 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2190
      Log Koc:  3.340 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.048E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.574  days   
  Kb Half-Life at pH 7:       2.096  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.541 (BCF = 3.475)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.302E+010  hours   (5.426E+008 days)
    Half-Life from Model Lake : 1.421E+011  hours   (5.919E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       9.33e-006       1.28         1000       
   Water     14.4            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.173           8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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