ChemSpider 2D Image | 2-Furyl ketone | C9H6O3

2-Furyl ketone

  • Molecular FormulaC9H6O3
  • Average mass162.142 Da
  • Monoisotopic mass162.031693 Da
  • ChemSpider ID9205311

More details:

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

17920-86-4 [RN]
2-Furyl ketone
Di(furan-2-yl)methanone
Di-2-furylmethanon [German] [ACD/IUPAC Name]
Di-2-furylmethanone [ACD/IUPAC Name]
Di-2-furylméthanone [French] [ACD/IUPAC Name]
Methanone, di-2-furanyl- [ACD/Index Name]
[17920-86-4] [RN]
2-(furan-2-carbonyl)furan
2-[(furan-2-yl)carbonyl]furan
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 272.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 121.6±13.1 °C
Index of Refraction: 1.523
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.99
ACD/KOC (pH 5.5): 140.05
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.99
ACD/KOC (pH 7.4): 140.05
Polar Surface Area: 43 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 133.1±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.025  (Modified Grain method)
    Subcooled liquid VP: 0.0382 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):  4340
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.229E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -4.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6772
   Biowin2 (Non-Linear Model)     :   0.5630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8184  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5916  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3968
   Biowin6 (MITI Non-Linear Model):   0.3541
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1284
 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):  5.09 Pa (0.0382 mm Hg)
  Log Koa (Koawin est  ): 5.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89E-007 
       Octanol/air (Koa) model:  7.64E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.13E-005 
       Mackay model           :  4.71E-005 
       Octanol/air (Koa) model:  6.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.8389 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  316.7
      Log Koc:  2.501 

 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 = -0.469 (BCF = 0.3397)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      387.6  hours   (16.15 days)
    Half-Life from Model Lake :       4335  hours   (180.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.46            3.48         1000       
   Water     40              360          1000       
   Soil      59.4            720          1000       
   Sediment  0.0903          3.24e+003    0          
     Persistence Time: 370 hr

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