ChemSpider 2D Image | Methyl 2-methyl-3-furoate | C7H8O3

Methyl 2-methyl-3-furoate

  • Molecular FormulaC7H8O3
  • Average mass140.137 Da
  • Monoisotopic mass140.047348 Da
  • ChemSpider ID72481

More details:






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

228-132-6 [EINECS]
2-Méthyl-3-furoate de méthyle [French] [ACD/IUPAC Name]
2-Methyl-furan-3-carboxylic acid methyl ester
3-Furancarboxylic acid, 2-methyl-, methyl ester [ACD/Index Name]
3-Furoic acid, 2-methyl-, methyl ester
6141-58-8 [RN]
METHYL 2-METHYL-3-FURANCARBOXYLATE
Methyl 2-methyl-3-furoate [ACD/IUPAC Name]
methyl 2-methylfuran-3-carboxylate
Methyl-2-methyl-3-furoat [German] [ACD/IUPAC Name]
More...

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

224995_ALDRICH [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
ZINC00407043 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 176.3±0.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 63.9±0.0 °C
Index of Refraction: 1.468
Molar Refractivity: 35.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.18
ACD/KOC (pH 5.5): 183.25
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.18
ACD/KOC (pH 7.4): 183.25
Polar Surface Area: 39 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 126.4±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.925  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2704
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.308E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -2.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9097
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9548  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8060  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6973
   Biowin6 (MITI Non-Linear Model):   0.8165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3657
 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):  112 Pa (0.841 mm Hg)
  Log Koa (Koawin est  ): 4.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E-008 
       Octanol/air (Koa) model:  8.83E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.66E-007 
       Mackay model           :  2.14E-006 
       Octanol/air (Koa) model:  7.06E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3041 E-12 cm3/molecule-sec
      Half-Life =     0.656 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.55E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.5
      Log Koc:  1.842 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.063E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.876  days   
  Kb Half-Life at pH 7:       1.064  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.644 (BCF = 4.404)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.35  hours
    Half-Life from Model Lake :      310.4  hours   (12.93 days)

 Removal In Wastewater Treatment:
    Total removal:               4.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                2.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.22            15.7         1000       
   Water     34.7            360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0971          3.24e+003    0          
     Persistence Time: 355 hr




                    

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