ChemSpider 2D Image | METHYLDIBENZOFURAN | C13H10O

METHYLDIBENZOFURAN

  • Molecular FormulaC13H10O
  • Average mass182.218 Da
  • Monoisotopic mass182.073166 Da
  • ChemSpider ID73769

More details:






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

1-Methyldibenzo[b,d]furan [ACD/IUPAC Name]
1-Methyldibenzo[b,d]furan [German] [ACD/IUPAC Name]
1-Méthyldibenzo[b,d]furane [French] [ACD/IUPAC Name]
1-methyldibenzofuran
230-788-3 [EINECS]
7320-50-5 [RN]
Dibenzofuran, 1-methyl- [ACD/Index Name]
METHYLDIBENZOFURAN
1H-pyrazol-3-ylboronicacid
1H-pyrazol-3-ylboronicacid;Pyrazole-3-boronic Acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7I90PR1VKU [DBID]
UNII:7I90PR1VKU [DBID]
UNII-7I90PR1VKU [DBID]
  • Gas Chromatography
    • Retention Index (Lee):

      274.89 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 65 C; End T: 290 C; End time: 20 min; Start time: 5 min; CAS no: 7320505; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Zhou, J.; Wang, T.; Shi, Q.; Huang, Y.; Mao, T.; Zhong, N.; Zhang, Y.; Zhang, X., Determination of sulfur and oxygen containing polycyclic aromatic hydrocarbons in inhalable particulate by gas chromatography - mass spectrometry, J. Chin. Mass Spectrom. Soc., 25(3), 2004, 134-140.) NIST Spectra nist ri
      275.56 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 7320505; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Zhou, J.; Wang, T.; Shi, Q.; Huang, Y.; Mao, T.; Zhong, N.; Zhang, Y.; Zhang, X., Determination of sulfur and oxygen containing polycyclic aromatic hydrocarbons in inhalable particulate by gas chromatography - mass spectrometry, J. Chin. Mass Spectrom. Soc., 25(3), 2004, 134-140.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 306.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 146.0±6.1 °C
Index of Refraction: 1.678
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 853.82
ACD/KOC (pH 5.5): 4363.87
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 853.82
ACD/KOC (pH 7.4): 4363.87
Polar Surface Area: 13 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 156.7±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000311  (Modified Grain method)
    Subcooled liquid VP: 0.00108 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):  0.4949
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71797 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-005  atm-m3/mole
   Group Method:   1.09E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.507E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -2.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8474
   Biowin2 (Non-Linear Model)     :   0.9625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6635  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4642
   Biowin6 (MITI Non-Linear Model):   0.4344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0257
 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):  0.144 Pa (0.00108 mm Hg)
  Log Koa (Koawin est  ): 7.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-005 
       Octanol/air (Koa) model:  5.27E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000752 
       Mackay model           :  0.00166 
       Octanol/air (Koa) model:  0.000422 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8277 E-12 cm3/molecule-sec
      Half-Life =     0.834 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.006 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.867E+004
      Log Koc:  4.271 

 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 = 2.839 (BCF = 690.8)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.000109 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.628  hours
    Half-Life from Model Lake :      207.3  hours   (8.638 days)

 Removal In Wastewater Treatment:
    Total removal:              62.31  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.85  percent
    Total to Air:                1.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.853           20           1000       
   Water     11.5            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  10.8            8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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