ChemSpider 2D Image | 3-ACETYL-2,5-DIMETHYLFURAN | C8H10O2


  • Molecular FormulaC8H10O2
  • Average mass138.164 Da
  • Monoisotopic mass138.068085 Da
  • ChemSpider ID55447

More details:

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

1-(2,5-Dimethyl-3-furyl)ethanon [German] [ACD/IUPAC Name]
1-(2,5-Dimethyl-3-furyl)ethanone [ACD/IUPAC Name]
1-(2,5-Diméthyl-3-furyl)éthanone [French] [ACD/IUPAC Name]
10599-70-9 [RN]
2,5-Dimethyl-3-furyl methyl ketone
234-216-3 [EINECS]

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

FEMA No. 3391 [DBID]
MFCD00010281 [DBID]
NCGC00091361-01 [DBID]
NSC504254 [DBID]
ZINC01602945 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 258.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 78.9±0.0 °C
Index of Refraction: 1.473
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.20
ACD/KOC (pH 5.5): 208.55
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.20
ACD/KOC (pH 7.4): 208.55
Polar Surface Area: 30 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 136.3±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.46  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1273
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6874.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.569E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -3.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7979
   Biowin2 (Non-Linear Model)     :   0.8517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7217  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5104
   Biowin6 (MITI Non-Linear Model):   0.5310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4744
 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):  55.9 Pa (0.419 mm Hg)
  Log Koa (Koawin est  ): 5.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E-008 
       Octanol/air (Koa) model:  6.97E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.94E-006 
       Mackay model           :  4.3E-006 
       Octanol/air (Koa) model:  5.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.0045 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.333 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.12E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.07
      Log Koc:  1.827 

 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 = 0.106 (BCF = 1.277)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      59.03  hours   (2.46 days)
    Half-Life from Model Lake :      742.6  hours   (30.94 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  percent
    Total to Air:                0.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.313           4.67         1000       
   Water     28.2            900          1000       
   Soil      71.3            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 787 hr


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