ChemSpider 2D Image | DIMETHYLBENZOFURAN | C10H10O

DIMETHYLBENZOFURAN

  • Molecular FormulaC10H10O
  • Average mass146.186 Da
  • Monoisotopic mass146.073166 Da
  • ChemSpider ID2016390

More details:

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

2,3-Dimethyl-1-benzofuran [ACD/IUPAC Name]
2,3-Dimethyl-1-benzofuran [German] [ACD/IUPAC Name]
2,3-Diméthyl-1-benzofurane [French] [ACD/IUPAC Name]
2,3-Dimethylbenzofuran
2,3-Dimethylcoumarone
223-245-7 [EINECS]
3782-00-1 [RN]
Benzofuran, 2,3-dimethyl- [ACD/Index Name]
DIMETHYLBENZOFURAN
T56 BOJ C1 D1 [WLN]
More...

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

IGH41K1QPK [DBID]
04074_FLUKA [DBID]
457019_ALDRICH [DBID]
FEMA No. 3535 [DBID]
UNII:IGH41K1QPK [DBID]
UNII-IGH41K1QPK [DBID]
W353507_ALDRICH [DBID]
ZINC02555390 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1721.1 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(12.5min) => 4C/min =>114C(6min) =>7C/min=>143C =>15C/min =>240C (4min); CAS no: 3782001; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Morales, P.; Fernandez-Garcia, E.; Gaya, P.; Nunez, M., Formation of volatile compounds by wild Lactococcus lactis strains isolated from raw ewes' milk cheese, Int. Dairy J., 13, 2003, 201-209.) 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: 230.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 93.7±5.5 °C
Index of Refraction: 1.577
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 251.01
ACD/KOC (pH 5.5): 1816.77
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 251.01
ACD/KOC (pH 7.4): 1816.77
Polar Surface Area: 13 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 138.9±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0445  (Modified Grain method)
    Subcooled liquid VP: 0.0532 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):  62.2
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.376E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -1.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7873
   Biowin2 (Non-Linear Model)     :   0.8896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7264  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4998  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3930
   Biowin6 (MITI Non-Linear Model):   0.3544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2892
 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):  7.09 Pa (0.0532 mm Hg)
  Log Koa (Koawin est  ): 5.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E-007 
       Octanol/air (Koa) model:  4.01E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.53E-005 
       Mackay model           :  3.38E-005 
       Octanol/air (Koa) model:  3.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.6402 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2723
      Log Koc:  3.435 

 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 = 2.098 (BCF = 125.2)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.000639 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.342  hours
    Half-Life from Model Lake :      126.9  hours   (5.289 days)

 Removal In Wastewater Treatment:
    Total removal:              33.17  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    14.62  percent
    Total to Air:               18.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.196           2.15         1000       
   Water     11.2            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.11            8.1e+003     0          
     Persistence Time: 840 hr

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