ChemSpider 2D Image | Methyl 5-[(2-formyl-6-methoxyphenoxy)methyl]-2-furoate | C15H14O6

Methyl 5-[(2-formyl-6-methoxyphenoxy)methyl]-2-furoate

  • Molecular FormulaC15H14O6
  • Average mass290.268 Da
  • Monoisotopic mass290.079041 Da
  • ChemSpider ID736229

More details:

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

2-Furancarboxylic acid, 5-[(2-formyl-6-methoxyphenoxy)methyl]-, methyl ester [ACD/Index Name]
5-[(2-Formyl-6-méthoxyphénoxy)méthyl]-2-furoate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-[(2-formyl-6-methoxyphenoxy)methyl]-2-furoate [ACD/IUPAC Name]
Methyl-5-[(2-formyl-6-methoxyphenoxy)methyl]-2-furoat [German] [ACD/IUPAC Name]
438219-58-0 [RN]
5-(2-Formyl-6-methoxy-phenoxymethyl)-furan-2-carboxylic acid methyl ester
methyl 5-[(2-formyl-6-methoxyphenoxy)methyl]furan-2-carboxylate
xylic acid methyl ester

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

AK-968/41170122 [DBID]
ZINC00373365 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 455.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 229.3±28.7 °C
Index of Refraction: 1.564
Molar Refractivity: 74.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.37
ACD/KOC (pH 5.5): 400.62
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.37
ACD/KOC (pH 7.4): 400.62
Polar Surface Area: 75 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 230.5±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-006  (Modified Grain method)
    Subcooled liquid VP: 1.61E-005 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):  263.2
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.480E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -9.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3320
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6040  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0088  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9804
   Biowin6 (MITI Non-Linear Model):   0.9239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8429
 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):  0.00215 Pa (1.61E-005 mm Hg)
  Log Koa (Koawin est  ): 11.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  0.0258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0481 
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  0.673 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3897 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0743 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176.3
      Log Koc:  2.246 

 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 = 0.856 (BCF = 7.171)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.088E+007  hours   (1.703E+006 days)
    Half-Life from Model Lake :  4.46E+008  hours   (1.858E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.000246        3.93         1000       
   Water     22.7            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 1.43e+003 hr


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