ChemSpider 2D Image | Furoin (8CI) | C10H8O4

Furoin (8CI)

  • Molecular FormulaC10H8O4
  • Average mass192.168 Da
  • Monoisotopic mass192.042252 Da
  • ChemSpider ID10629

More details:






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

1,2-Di(2-furyl)-2-hydroxyethanon [German] [ACD/IUPAC Name]
1,2-Di(2-furyl)-2-hydroxyethanone [ACD/IUPAC Name]
1,2-Di(2-furyl)-2-hydroxyéthanone [French] [ACD/IUPAC Name]
1,2-Di(furan-2-yl)-2-hydroxyethanon
1,2-di(furan-2-yl)-2-hydroxyethanone
552-86-3 [RN]
Ethanone, 1,2-di-2-furanyl-2-hydroxy- [ACD/Index Name]
Furoin (8CI)
Furoin (mixture of isomers)
Ketone, 2-furyl α-hydroxyfurfuryl
More...

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

192651_ALDRICH [DBID]
AI3-02545 [DBID]
BRN 0383995 [DBID]
HSDB 2115 [DBID]
Maybridge1_000015 [DBID]
MFCD00003246 [DBID]
MixCom1_000015 [DBID]
NSC 18522 [DBID]
NSC18522 [DBID]
NSC6105 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A15272
  • Gas Chromatography
    • Retention Index (Kovats):

      1562 (estimated with error: 89) NIST Spectra mainlib_228113, replib_75391
    • Retention Index (Normal Alkane):

      1449 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 100 C; End T: 300 C; CAS no: 552863; Active phase: OV-101; Substrate: Celite 545 (0.20-0.25 mm); Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Acevedo, J.M.; Aguilera, I.R., Increments of Gas Chromatographic Retention Indices for Characterization of Organic Reactions, Vestn. St. Petersb. Univ. Ser. 4: Fiz. Khim, , 1991, 51-56, In original 51-56.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 306.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 139.4±25.1 °C
Index of Refraction: 1.558
Molar Refractivity: 46.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.14
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.39
ACD/KOC (pH 5.5): 44.10
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.39
ACD/KOC (pH 7.4): 44.10
Polar Surface Area: 64 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 145.5±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) =  0.33
    Log Kow (Exper. database match) =  0.54
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-006  (Modified Grain method)
    MP  (exp database):  135.5 deg C
    Subcooled liquid VP: 0.000101 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):  5.364e+004
       log Kow used: 0.54 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2247e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.682E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (exp database)
  Log Kaw used:  -5.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8216
   Biowin2 (Non-Linear Model)     :   0.7200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9120  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6777  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4589
   Biowin6 (MITI Non-Linear Model):   0.4499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0375
 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):  0.0135 Pa (0.000101 mm Hg)
  Log Koa (Koawin est  ): 5.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  1.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  1.36E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.2368 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.22
      Log Koc:  1.466 

 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: 0.54 (expkow database)

 Volatilization from Water:
    Henry LC:  1.23E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6600  hours   (275 days)
    Half-Life from Model Lake : 7.212E+004  hours   (3005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.245           1.86         1000       
   Water     45.8            360          1000       
   Soil      53.8            720          1000       
   Sediment  0.0866          3.24e+003    0          
     Persistence Time: 358 hr




                    

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