ChemSpider 2D Image | Methyl 3-formyl-2-furoate | C7H6O4

Methyl 3-formyl-2-furoate

  • Molecular FormulaC7H6O4
  • Average mass154.120 Da
  • Monoisotopic mass154.026611 Da
  • ChemSpider ID7648598

More details:

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

28921-39-3 [RN]
2-Furancarboxylic acid, 3-formyl-, methyl ester [ACD/Index Name]
3-Formyl-2-furoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-formyl-2-furoate [ACD/IUPAC Name]
Methyl-3-formyl-2-furoat [German] [ACD/IUPAC Name]
2-Furancarboxylic acid,3-formyl-, methyl ester
methyl 3-formylfuran-2-carboxylate
MFCD08245262 [MDL number]

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

ZINC08231190 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 267.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.6±3.0 kJ/mol
    Flash Point: 115.8±23.2 °C
    Index of Refraction: 1.521
    Molar Refractivity: 37.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.43
    ACD/LogD (pH 5.5): 0.45
    ACD/BCF (pH 5.5): 1.29
    ACD/KOC (pH 5.5): 41.80
    ACD/LogD (pH 7.4): 0.45
    ACD/BCF (pH 7.4): 1.29
    ACD/KOC (pH 7.4): 41.80
    Polar Surface Area: 57 Å2
    Polarizability: 14.7±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 121.8±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0587  (Modified Grain method)
    Subcooled liquid VP: 0.0715 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):  1.958e+004
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2183e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.080E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -5.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1330
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0211  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0510  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0256
   Biowin6 (MITI Non-Linear Model):   0.9714
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8601
 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):  9.53 Pa (0.0715 mm Hg)
  Log Koa (Koawin est  ): 6.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E-007 
       Octanol/air (Koa) model:  3.25E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-005 
       Mackay model           :  2.52E-005 
       Octanol/air (Koa) model:  2.6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6955 E-12 cm3/molecule-sec
      Half-Life =     0.451 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.417 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.83E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  8.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8424  hours   (351 days)
    Half-Life from Model Lake :   9.2E+004  hours   (3833 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.811           10.8         1000       
   Water     42.1            360          1000       
   Soil      57              720          1000       
   Sediment  0.0804          3.24e+003    0          
     Persistence Time: 420 hr

    Click to predict properties on the Chemicalize site


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