ChemSpider 2D Image | 2-Furyl(hydroxy)acetic acid | C6H6O4

2-Furyl(hydroxy)acetic acid

  • Molecular FormulaC6H6O4
  • Average mass142.109 Da
  • Monoisotopic mass142.026611 Da
  • ChemSpider ID78357

More details:






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

19377-73-2 [RN]
243-006-0 [EINECS]
2-Furanacetic acid, α-hydroxy- [ACD/Index Name]
2-Furyl(hydroxy)acetic acid [ACD/IUPAC Name]
2-Furyl(hydroxy)essigsäure [German] [ACD/IUPAC Name]
Acide 2-furyl(hydroxy)acétique [French] [ACD/IUPAC Name]
??-Hydroxyfuran-2-acetic acid
1-(furan-2-yl)-2,2-dihydroxyethanone
130795-19-6 [RN]
130795-22-1 [RN]
More...

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

EU-0084132 [DBID]
MLS000071185 [DBID]
SMR000039614 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 266.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 114.9±23.2 °C
Index of Refraction: 1.550
Molar Refractivity: 31.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.08
ACD/LogD (pH 5.5): -2.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 71 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 97.9±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000123  (Modified Grain method)
    Subcooled liquid VP: 0.000374 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):  7.456e+005
       log Kow used: -0.06 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.085E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -6.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9113
   Biowin2 (Non-Linear Model)     :   0.9400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4097  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1577  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6466
   Biowin6 (MITI Non-Linear Model):   0.7658
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9024
 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):  0.0499 Pa (0.000374 mm Hg)
  Log Koa (Koawin est  ): 6.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E-005 
       Octanol/air (Koa) model:  7.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00217 
       Mackay model           :  0.00479 
       Octanol/air (Koa) model:  6.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.8374 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00348 (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]:
    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: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.014E+005  hours   (4227 days)
    Half-Life from Model Lake : 1.107E+006  hours   (4.612E+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       0.163           2.52         1000       
   Water     37.1            208          1000       
   Soil      62.7            416          1000       
   Sediment  0.0646          1.87e+003    0          
     Persistence Time: 321 hr




                    

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