ChemSpider 2D Image | 3418 | C10H14O2

3418

  • Molecular FormulaC10H14O2
  • Average mass166.217 Da
  • Monoisotopic mass166.099380 Da
  • ChemSpider ID55631

More details:






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

1-(2-Furanyl)-1-hexanone
1-(2-Furyl)-1-hexanon [German] [ACD/IUPAC Name]
1-(2-Furyl)-1-hexanone [ACD/IUPAC Name]
1-(2-Furyl)-1-hexanone [French] [ACD/IUPAC Name]
1-(2-Furyl)hexan-1-one
14360-50-0 [RN]
1-Hexanone, 1-(2-furanyl)- [ACD/Index Name]
1-Hexanone, 1-(2-furyl)-
238-333-0 [EINECS]
2-Furyl n-pentyl ketone
More...

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

53176V524S [DBID]
AI3-26556 [DBID]
FEMA No. 3418 [DBID]
NSC 27361 [DBID]
NSC27361 [DBID]
UNII:53176V524S [DBID]
UNII-53176V524S [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1275 (estimated with error: 89) NIST Spectra mainlib_135128, replib_118085, replib_249562, replib_285310
    • Retention Index (Normal Alkane):

      1281 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 14360500; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1239 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2 min) ^ 10 0C/min -> 150 0C ^ 15 0C/min -> 300 0C (10 min); CAS no: 14360500; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Huang, B.; Qin, L.; Chu, Q.; Zhang, Q.; Gao, L.; Zheng, H., Comparison of headspace SPME with hydrodistillation and SFE for analysis of the volatile components of the roots of Valeriana officinalis var. latifolia, Chromatographia, 69(5/6), 2009, 489-496.) NIST Spectra nist ri
      1850 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 14360500; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1872 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 240 C; Start time: 5 min; CAS no: 14360500; Active phase: TC-Wax; Data type: Normal alkane RI; Authors: Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F., Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki, Nippon nogei kagaku kaishi, 70(2), 1996, 151-160.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 243.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 107.2±0.0 °C
Index of Refraction: 1.467
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 100.08
ACD/KOC (pH 5.5): 940.71
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 100.08
ACD/KOC (pH 7.4): 940.71
Polar Surface Area: 30 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 169.8±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0568  (Modified Grain method)
    Subcooled liquid VP: 0.0614 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):  281.5
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  660.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.413E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -2.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7837
   Biowin2 (Non-Linear Model)     :   0.8848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1077  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8548  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5581
   Biowin6 (MITI Non-Linear Model):   0.6589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1354
 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):  8.19 Pa (0.0614 mm Hg)
  Log Koa (Koawin est  ): 5.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E-007 
       Octanol/air (Koa) model:  1.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-005 
       Mackay model           :  2.93E-005 
       Octanol/air (Koa) model:  9.1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.9906 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.853 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  303.7
      Log Koc:  2.482 

 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 = 0.585 (BCF = 3.848)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      26.15  hours   (1.089 days)
    Half-Life from Model Lake :      393.3  hours   (16.39 days)

 Removal In Wastewater Treatment:
    Total removal:               5.65  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  percent
    Total to Air:                1.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.648           5.7          1000       
   Water     25              360          1000       
   Soil      74.1            720          1000       
   Sediment  0.27            3.24e+003    0          
     Persistence Time: 435 hr




                    

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