ChemSpider 2D Image | 3-Methylbenzofuran | C9H8O

3-Methylbenzofuran

  • Molecular FormulaC9H8O
  • Average mass132.159 Da
  • Monoisotopic mass132.057510 Da
  • ChemSpider ID80252

More details:

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

21535-97-7 [RN]
244-427-2 [EINECS]
3-Methyl-1-benzofuran [ACD/IUPAC Name]
3-Methyl-1-benzofuran [German] [ACD/IUPAC Name]
3-Méthyl-1-benzofurane [French] [ACD/IUPAC Name]
3-Methylbenzofuran
3-Methyl-benzofuran
Benzofuran, 3-methyl- [ACD/Index Name]
MFCD00205641 [MDL number]
[21535-97-7] [RN]
More...

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

912RQB3DCW [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
ZINC02557693 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1107 (estimated with error: 68) NIST Spectra mainlib_190155

    • Retention Index (Lee):

      181.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 21535977; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Shao, X.; Wang, G.; Sun, Y.; Zhang, R.; Xie, K.; Liu, H., Determination and Characterization of the Pyrolysis Products of Isoprocarb by GC-MS, J. Chromatogr. Sci., 44, 2006, 141-147.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 198.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 73.2±5.5 °C
Index of Refraction: 1.587
Molar Refractivity: 41.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 88.03
ACD/KOC (pH 5.5): 858.20
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 88.03
ACD/KOC (pH 7.4): 858.20
Polar Surface Area: 13 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 122.6±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.419  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  197 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  208.7
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.79E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.491E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -1.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7393
   Biowin2 (Non-Linear Model)     :   0.8467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8323  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4015
   Biowin6 (MITI Non-Linear Model):   0.4057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0128
 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):  51.1 Pa (0.383 mm Hg)
  Log Koa (Koawin est  ): 4.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E-008 
       Octanol/air (Koa) model:  1.28E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.12E-006 
       Mackay model           :  4.7E-006 
       Octanol/air (Koa) model:  1.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.5113 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.41E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1647
      Log Koc:  3.217 

 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 = 1.676 (BCF = 47.45)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.000579 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.336  hours
    Half-Life from Model Lake :      121.9  hours   (5.078 days)

 Removal In Wastewater Treatment:
    Total removal:              24.94  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     5.71  percent
    Total to Air:               19.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.525           2.63         1000       
   Water     20.2            360          1000       
   Soil      78.9            720          1000       
   Sediment  0.399           3.24e+003    0          
     Persistence Time: 359 hr

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