Found 1 result

Search term: BLHZUMDWLLFLJC (Found by InChIKey (skeleton match))

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
More...

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

    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






    Advertisement