ChemSpider 2D Image | 2,5-Dimethyl-3-furoic acid | C7H8O3

2,5-Dimethyl-3-furoic acid

  • Molecular FormulaC7H8O3
  • Average mass140.137 Da
  • Monoisotopic mass140.047348 Da
  • ChemSpider ID62672

More details:

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

2,5-Dimethyl-3-furancarboxylic Acid
2,5-Dimethyl-3-furoesäure [German] [ACD/IUPAC Name]
2,5-Dimethyl-3-furoic acid [ACD/IUPAC Name]
2,5-dimethylfuran-3-carboxylic acid
211-257-5 [EINECS]
3-Furancarboxylic acid, 2,5-dimethyl- [ACD/Index Name]
636-44-2 [RN]
Acide 2,5-diméthyl-3-furoïque [French] [ACD/IUPAC Name]
[636-44-2] [RN]
2,5-Dimethyl-????-furoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CD1IB488KN [DBID]
MFCD00082181 [DBID]
440728_ALDRICH [DBID]
Enamine_004264 [DBID]
NSC 170612 [DBID]
NSC170612 [DBID]
UNII:CD1IB488KN [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 240.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 99.3±25.9 °C
Index of Refraction: 1.511
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 1.68
ACD/KOC (pH 5.5): 26.41
ACD/LogD (pH 7.4): -0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 117.3±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0101  (Modified Grain method)
    Subcooled liquid VP: 0.0216 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):  841.6
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1663.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.213E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -5.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9670
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8276  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7633
   Biowin6 (MITI Non-Linear Model):   0.8402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2627
 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):  2.88 Pa (0.0216 mm Hg)
  Log Koa (Koawin est  ): 7.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-006 
       Octanol/air (Koa) model:  9.95E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.76E-005 
       Mackay model           :  8.33E-005 
       Octanol/air (Koa) model:  0.000796 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1506 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.04
      Log Koc:  1.323 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5252  hours   (218.8 days)
    Half-Life from Model Lake : 5.739E+004  hours   (2391 days)

 Removal In Wastewater Treatment:
    Total removal:               2.72  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.547           7.1          1000       
   Water     26.5            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.144           3.24e+003    0          
     Persistence Time: 484 hr

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