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ChemSpider 2D Image | Methyl 5-(methoxymethyl)-2-furoate | C8H10O4

Methyl 5-(methoxymethyl)-2-furoate

  • Molecular FormulaC8H10O4
  • Average mass170.163 Da
  • Monoisotopic mass170.057907 Da
  • ChemSpider ID3404438

More details:

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

2-Furancarboxylic acid, 5-(methoxymethyl)-, methyl ester [ACD/Index Name]
5-(Méthoxyméthyl)-2-furoate de méthyle [French] [ACD/IUPAC Name]
7042-04-8 [RN]
Methyl 5-(methoxymethyl)-2-furoate [ACD/IUPAC Name]
methyl 5-(methoxymethyl)furan-2-carboxylate
Methyl-5-(methoxymethyl)-2-furoat [German] [ACD/IUPAC Name]
5-Methoxymethyl-furan-2-carboxylic acid methyl ester
AC1N5ERM
AGN-PC-0L6ZD9
BB_NC-2538
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 238.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.6±3.0 kJ/mol
    Flash Point: 98.3±24.6 °C
    Index of Refraction: 1.470
    Molar Refractivity: 41.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.73
    ACD/LogD (pH 5.5): 1.27
    ACD/BCF (pH 5.5): 5.45
    ACD/KOC (pH 5.5): 117.17
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 5.45
    ACD/KOC (pH 7.4): 117.17
    Polar Surface Area: 49 Å2
    Polarizability: 16.5±0.5 10-24cm3
    Surface Tension: 34.7±3.0 dyne/cm
    Molar Volume: 149.3±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.108  (Modified Grain method)
    Subcooled liquid VP: 0.114 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):  1.455e+004
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.662E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -4.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4934
   Biowin2 (Non-Linear Model)     :   0.7760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9547  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8214  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5127
   Biowin6 (MITI Non-Linear Model):   0.5267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3933
 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):  15.2 Pa (0.114 mm Hg)
  Log Koa (Koawin est  ): 5.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-007 
       Octanol/air (Koa) model:  7.21E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-006 
       Mackay model           :  1.58E-005 
       Octanol/air (Koa) model:  5.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0768 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.285 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.15E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.2
      Log Koc:  1.121 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.048E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.574  days   
  Kb Half-Life at pH 7:       2.096  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1710  hours   (71.25 days)
    Half-Life from Model Lake : 1.876E+004  hours   (781.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.823           6.57         1000       
   Water     45.1            360          1000       
   Soil      54              720          1000       
   Sediment  0.0867          3.24e+003    0          
     Persistence Time: 359 hr

    Click to predict properties on the Chemicalize site


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