ChemSpider 2D Image | 4-methyl-2-furfural | C6H6O2

4-methyl-2-furfural

  • Molecular FormulaC6H6O2
  • Average mass110.111 Da
  • Monoisotopic mass110.036781 Da
  • ChemSpider ID459350

More details:

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

2-Furancarboxaldehyde, 4-methyl- [ACD/Index Name]
33342-49-3 [RN]
4-Methyl-2-furaldehyd [German] [ACD/IUPAC Name]
4-Methyl-2-furaldehyde [ACD/IUPAC Name]
4-Méthyl-2-furaldéhyde [French] [ACD/IUPAC Name]
4-methyl-2-furfural
4-Methylfuran-2-carbaldehyde
[33342-49-3] [RN]
4-Methyl-furan-2-carbaldehyde
Chemistry 4925
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 186.0±20.0 °C at 760 mmHg
    Vapour Pressure: 0.7±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.2±3.0 kJ/mol
    Flash Point: 65.3±12.7 °C
    Index of Refraction: 1.513
    Molar Refractivity: 30.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.19
    ACD/LogD (pH 5.5): 0.98
    ACD/BCF (pH 5.5): 3.29
    ACD/KOC (pH 5.5): 81.57
    ACD/LogD (pH 7.4): 0.98
    ACD/BCF (pH 7.4): 3.29
    ACD/KOC (pH 7.4): 81.57
    Polar Surface Area: 30 Å2
    Polarizability: 11.9±0.5 10-24cm3
    Surface Tension: 35.2±3.0 dyne/cm
    Molar Volume: 100.2±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7213
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.857E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -3.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0344
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9033  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8170  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8538
   Biowin6 (MITI Non-Linear Model):   0.9333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3960
 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):  233 Pa (1.75 mm Hg)
  Log Koa (Koawin est  ): 4.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-008 
       Octanol/air (Koa) model:  9.73E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.64E-007 
       Mackay model           :  1.03E-006 
       Octanol/air (Koa) model:  7.78E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.6424 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.817 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.46E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.69
      Log Koc:  1.458 

 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 = 0.362 (BCF = 2.303)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      42.58  hours   (1.774 days)
    Half-Life from Model Lake :      552.5  hours   (23.02 days)

 Removal In Wastewater Treatment:
    Total removal:               2.75  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.566           3.63         1000       
   Water     40.4            360          1000       
   Soil      58.9            720          1000       
   Sediment  0.0907          3.24e+003    0          
     Persistence Time: 347 hr

    Click to predict properties on the Chemicalize site


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