ChemSpider 2D Image | Methyl 5-(hydroxymethyl)-2-furoate | C7H8O4

Methyl 5-(hydroxymethyl)-2-furoate

  • Molecular FormulaC7H8O4
  • Average mass156.136 Da
  • Monoisotopic mass156.042252 Da
  • ChemSpider ID10686309

More details:

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

2-Furancarboxylic acid, 5-(hydroxymethyl)-, methyl ester [ACD/Index Name]
36802-01-4 [RN]
5-(Hydroxyméthyl)-2-furoate de méthyle [French] [ACD/IUPAC Name]
5-Hydroxymethyl-furan-2-carboxylic acid methyl ester
Methyl 5-(hydroxymethyl)-2-furoate [ACD/IUPAC Name]
methyl 5-(hydroxymethyl)furan-2-carboxylate
Methyl-5-(hydroxymethyl)-2-furoat [German] [ACD/IUPAC Name]
[36802-01-4] [RN]
methyl 5-(hydroxymethyl) furan-2-carboxylate
methyl5-(hydroxymethyl)-2-furoate

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

MFCD06203650 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 282.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 55.0±3.0 kJ/mol
    Flash Point: 124.4±24.6 °C
    Index of Refraction: 1.505
    Molar Refractivity: 36.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.19
    ACD/LogD (pH 5.5): 0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 28.95
    ACD/LogD (pH 7.4): 0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 28.94
    Polar Surface Area: 60 Å2
    Polarizability: 14.6±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 123.9±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) =  0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00161  (Modified Grain method)
    Subcooled liquid VP: 0.00275 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):  2.162e+005
       log Kow used: 0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6338e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.530E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (KowWin est)
  Log Kaw used:  -7.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0061
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1543  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9809  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7137
   Biowin6 (MITI Non-Linear Model):   0.8325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8629
 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):  0.367 Pa (0.00275 mm Hg)
  Log Koa (Koawin est  ): 7.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-006 
       Octanol/air (Koa) model:  4.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000295 
       Mackay model           :  0.000654 
       Octanol/air (Koa) model:  0.000367 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9588 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000475 (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 :  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: 0.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.226E+005  hours   (2.177E+004 days)
    Half-Life from Model Lake : 5.701E+006  hours   (2.375E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0317          7.14         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 570 hr

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