ChemSpider 2D Image | Methyl 2,5-dimethoxytetrahydro-2-furancarboxylate | C8H14O5

Methyl 2,5-dimethoxytetrahydro-2-furancarboxylate

  • Molecular FormulaC8H14O5
  • Average mass190.194 Da
  • Monoisotopic mass190.084122 Da
  • ChemSpider ID10543593

More details:

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

2,5-Diméthoxytétrahydro-2-furanecarboxylate de méthyle [French] [ACD/IUPAC Name]
254-568-1 [EINECS]
2-Furancarboxylic acid, tetrahydro-2,5-dimethoxy-, methyl ester [ACD/Index Name]
39658-49-6 [RN]
Methyl 2,5-dimethoxytetrahydro-2-furancarboxylate [ACD/IUPAC Name]
Methyl tetrahydro-2,5-dimethoxy-2-furancarboxylate
Methyl-2,5-dimethoxytetrahydro-2-furancarboxylat [German] [ACD/IUPAC Name]
2-Furancarboxylic acid,tetrahydro-2,5-dimethoxy-, methyl ester
METHYL 2,5-DIMETHOXYOXOLANE-2-CARBOXYLATE
methyl tetrahydro-2,5-dimethoxyfuroate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 242.1±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 99.8±24.3 °C
Index of Refraction: 1.445
Molar Refractivity: 44.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.28
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.99
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.99
Polar Surface Area: 54 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 34.5±5.0 dyne/cm
Molar Volume: 165.7±5.0 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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0681  (Modified Grain method)
    Subcooled liquid VP: 0.0836 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):  1.932e+004
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7028e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.821E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -7.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3948
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6809  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6152
   Biowin6 (MITI Non-Linear Model):   0.4901
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5373
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  11.1 Pa (0.0836 mm Hg)
  Log Koa (Koawin est  ): 7.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E-007 
       Octanol/air (Koa) model:  1.82E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.72E-006 
       Mackay model           :  2.15E-005 
       Octanol/air (Koa) model:  0.00145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9439 E-12 cm3/molecule-sec
      Half-Life =     0.977 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.56E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.273E+005  hours   (3.447E+004 days)
    Half-Life from Model Lake : 9.025E+006  hours   (3.761E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0132          23.5         1000       
   Water     44.6            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 993 hr

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