ChemSpider 2D Image | 4,5-Dimethylfurfural | C7H8O2

4,5-Dimethylfurfural

  • Molecular FormulaC7H8O2
  • Average mass124.137 Da
  • Monoisotopic mass124.052429 Da
  • ChemSpider ID558557

More details:

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

2-Furancarboxaldehyde, 4,5-dimethyl- [ACD/Index Name]
4,5-Dimethyl-2-furaldehyd [German] [ACD/IUPAC Name]
4,5-Dimethyl-2-furaldehyde [ACD/IUPAC Name]
4,5-Diméthyl-2-furaldéhyde [French] [ACD/IUPAC Name]
4,5-Dimethyl-2-furancarboxaldehyde
4,5-Dimethylfuran-2-Carbaldehyde
4,5-Dimethylfurfural
52480-43-0 [RN]
[52480-43-0] [RN]
2,3-Dimethyl-5-formylfuran
More...

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

MFCD00085030 [DBID]
440639_ALDRICH [DBID]
e2 [DBID]
ZINC00153224 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 208.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 72.1±16.8 °C
Index of Refraction: 1.512
Molar Refractivity: 35.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.82
ACD/KOC (pH 5.5): 191.44
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.82
ACD/KOC (pH 7.4): 191.44
Polar Surface Area: 30 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 116.4±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.699  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2191
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5832.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.211E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -3.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0824
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7975  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8454
   Biowin6 (MITI Non-Linear Model):   0.9183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1197
 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):  84.8 Pa (0.636 mm Hg)
  Log Koa (Koawin est  ): 5.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E-008 
       Octanol/air (Koa) model:  3.13E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.28E-006 
       Mackay model           :  2.83E-006 
       Octanol/air (Koa) model:  2.51E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.8908 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.05E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.43
      Log Koc:  1.676 

 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 = 0.784 (BCF = 6.076)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      41.16  hours   (1.715 days)
    Half-Life from Model Lake :      542.4  hours   (22.6 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                0.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.416           3.1          1000       
   Water     32.7            360          1000       
   Soil      66.8            720          1000       
   Sediment  0.107           3.24e+003    0          
     Persistence Time: 389 hr

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