ChemSpider 2D Image | 2,5-Bis(hydroxymethyl)furan | C6H8O3

2,5-Bis(hydroxymethyl)furan

  • Molecular FormulaC6H8O3
  • Average mass128.126 Da
  • Monoisotopic mass128.047348 Da
  • ChemSpider ID67238

More details:






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

2,5-Bis(hydroxymethyl)furan [Wiki]
2,5-dihydroxymethylfuran
2,5-Furandimethanol [ACD/Index Name]
2,5-Furandiyldimethanol [ACD/IUPAC Name]
2,5-Furandiyldimethanol [German] [ACD/IUPAC Name]
2,5-Furanediyldiméthanol [French] [ACD/IUPAC Name]
217-544-1 [EINECS]
5-(Hydroxymethyl)furfuryl alcohol
furan-2,5-diyldimethanol
(5-Hydroxymethylfuran-2-yl)methanol
More...

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

NSC 40737 [DBID]
NSC 524614 [DBID]
NSC40737 [DBID]
NSC524614 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 275.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 120.3±24.6 °C
Index of Refraction: 1.543
Molar Refractivity: 31.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.99
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.40
ACD/LogD (pH 7.4): -0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.40
Polar Surface Area: 54 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 99.9±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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000501  (Modified Grain method)
    Subcooled liquid VP: 0.000977 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):  1.065e+005
       log Kow used: -0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.931E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -6.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0040
   Biowin2 (Non-Linear Model)     :   0.9685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2360  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9218  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5583
   Biowin6 (MITI Non-Linear Model):   0.6955
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8961
 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):  0.13 Pa (0.000977 mm Hg)
  Log Koa (Koawin est  ): 6.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-005 
       Octanol/air (Koa) model:  5.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000831 
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  4.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.4249 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.574E+004  hours   (3156 days)
    Half-Life from Model Lake : 8.264E+005  hours   (3.443E+004 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       0.117           1.98         1000       
   Water     42.3            360          1000       
   Soil      57.5            720          1000       
   Sediment  0.0779          3.24e+003    0          
     Persistence Time: 452 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form