ChemSpider 2D Image | (6-Methoxy-3-methyl-2-benzofuranyl)phenylmethanone | C17H14O3

(6-Methoxy-3-methyl-2-benzofuranyl)phenylmethanone

  • Molecular FormulaC17H14O3
  • Average mass266.291 Da
  • Monoisotopic mass266.094299 Da
  • ChemSpider ID1215378

More details:






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

(6-Methoxy-3-methyl-1-benzofuran-2-yl)(phenyl)methanon [German] [ACD/IUPAC Name]
(6-Methoxy-3-methyl-1-benzofuran-2-yl)(phenyl)methanone [ACD/IUPAC Name]
(6-Méthoxy-3-méthyl-1-benzofuran-2-yl)(phényl)méthanone [French] [ACD/IUPAC Name]
(6-Methoxy-3-methyl-2-benzofuranyl)phenylmethanone
269075-46-9 [RN]
Methanone, (6-methoxy-3-methyl-2-benzofuranyl)phenyl- [ACD/Index Name]
MFCD00243858 [MDL number]
(6-Methoxy-3-methylbenzofuran-2-yl)(phenyl)methanone
2-benzoyl-6-methoxy-3-methyl-1-benzofuran

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

ZINC01385008 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 392.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 191.3±26.5 °C
Index of Refraction: 1.608
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 390.02
ACD/KOC (pH 5.5): 2490.61
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 390.02
ACD/KOC (pH 7.4): 2490.61
Polar Surface Area: 39 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 224.7±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.58E-007  (Modified Grain method)
    Subcooled liquid VP: 1.38E-005 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):  6.37
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.720E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -6.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9423
   Biowin2 (Non-Linear Model)     :   0.9677
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4772  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3405
   Biowin6 (MITI Non-Linear Model):   0.1521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3744
 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):  0.00184 Pa (1.38E-005 mm Hg)
  Log Koa (Koawin est  ): 10.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.00569 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0556 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.313 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.4954 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0855 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7793
      Log Koc:  3.892 

 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 = 1.596 (BCF = 39.49)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.705E+004  hours   (3211 days)
    Half-Life from Model Lake : 8.407E+005  hours   (3.503E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.0439          1.97         1000       
   Water     14              900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  3.9             8.1e+003     0          
     Persistence Time: 1.37e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement