ChemSpider 2D Image | (4-Chlorophenyl)(5-methoxy-3-methyl-2-benzofuranyl)methanone | C17H13ClO3

(4-Chlorophenyl)(5-methoxy-3-methyl-2-benzofuranyl)methanone

  • Molecular FormulaC17H13ClO3
  • Average mass300.736 Da
  • Monoisotopic mass300.055328 Da
  • ChemSpider ID1215396

More details:

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

(4-Chlorophenyl)(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone [ACD/IUPAC Name]
(4-Chlorophényl)(5-méthoxy-3-méthyl-1-benzofuran-2-yl)méthanone [French] [ACD/IUPAC Name]
(4-Chlorophenyl)(5-methoxy-3-methyl-2-benzofuranyl)methanone
(4-Chlorphenyl)(5-methoxy-3-methyl-1-benzofuran-2-yl)methanon [German] [ACD/IUPAC Name]
303145-45-1 [RN]
Methanone, (4-chlorophenyl)(5-methoxy-3-methyl-2-benzofuranyl)- [ACD/Index Name]
(4-chlorophenyl)(5-methoxy-3-methylbenzofuran-2-yl)methanone
2-(4-chlorobenzoyl)-5-methoxy-3-methyl-1-benzofuran
MFCD00243875 [MDL number]

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

ZINC01385028 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 425.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±3.0 kJ/mol
    Flash Point: 211.1±28.7 °C
    Index of Refraction: 1.615
    Molar Refractivity: 82.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.36
    ACD/LogD (pH 5.5): 4.30
    ACD/BCF (pH 5.5): 1100.48
    ACD/KOC (pH 5.5): 5233.15
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1100.48
    ACD/KOC (pH 7.4): 5233.15
    Polar Surface Area: 39 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 236.7±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-007  (Modified Grain method)
    Subcooled liquid VP: 4.85E-006 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):  1.137
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2489 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.831E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -6.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6154
   Biowin2 (Non-Linear Model)     :   0.2880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1725  (months      )
   Biowin4 (Primary Survey Model) :   3.2349  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2360
   Biowin6 (MITI Non-Linear Model):   0.0451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8994
 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):  0.000647 Pa (4.85E-006 mm Hg)
  Log Koa (Koawin est  ): 11.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00464 
       Octanol/air (Koa) model:  0.0344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.144 
       Mackay model           :  0.271 
       Octanol/air (Koa) model:  0.734 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.9683 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.207 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.262E+004
      Log Koc:  4.101 

 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 = 2.093 (BCF = 123.8)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  9.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.11E+005  hours   (4624 days)
    Half-Life from Model Lake : 1.211E+006  hours   (5.045E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.0231          1.98         1000       
   Water     8.9             1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  14.6            1.3e+004     0          
     Persistence Time: 2.44e+003 hr

    Click to predict properties on the Chemicalize site


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