ChemSpider 2D Image | 5-(2-Furyl)-1,3-cyclohexanedione | C10H10O3

5-(2-Furyl)-1,3-cyclohexanedione

  • Molecular FormulaC10H10O3
  • Average mass178.185 Da
  • Monoisotopic mass178.062988 Da
  • ChemSpider ID609576

More details:

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

1,3-Cyclohexanedione, 5-(2-furanyl)- [ACD/Index Name]
1,3-Cyclohexanedione,5-(2-furanyl)-
1774-11-4 [RN]
5-(2-furanyl)cyclohexane-1,3-dione
5-(2-Furyl)-1,3-cyclohexandion [German] [ACD/IUPAC Name]
5-(2-Furyl)-1,3-cyclohexanedione [ACD/IUPAC Name]
5-(2-Furyl)-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
5-(2-furyl)cyclohexane-1,3-dione
[1774-11-4] [RN]
1-(diethoxymethyl)-4-hexyl-benzene
More...

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

MFCD00104796 [DBID]
539848_ALDRICH [DBID]
CCRIS 4693 [DBID]
Maybridge1_003103 [DBID]
MLS000047587 [DBID]
SMR000033598 [DBID]
ZERO/001069 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 337.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 157.6±20.6 °C
Index of Refraction: 1.522
Molar Refractivity: 44.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.14
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.02
ACD/LogD (pH 7.4): -1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 146.4±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000481  (Modified Grain method)
    Subcooled liquid VP: 0.00179 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):  3343
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.373E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -7.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7310
   Biowin2 (Non-Linear Model)     :   0.5373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6856  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4777  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4916
   Biowin6 (MITI Non-Linear Model):   0.5941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6754
 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):  0.239 Pa (0.00179 mm Hg)
  Log Koa (Koawin est  ): 8.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-005 
       Octanol/air (Koa) model:  0.000103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000454 
       Mackay model           :  0.001 
       Octanol/air (Koa) model:  0.00818 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.8995 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.212 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000729 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.41
      Log Koc:  1.453 

 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 = 0.405 (BCF = 2.541)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.978E+005  hours   (2.074E+004 days)
    Half-Life from Model Lake : 5.431E+006  hours   (2.263E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0166          2.42         1000       
   Water     35              900          1000       
   Soil      64.9            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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