ChemSpider 2D Image | 2-(4-chlorobenzoyl)-3-methyl-1-benzofuran | C16H11ClO2

2-(4-chlorobenzoyl)-3-methyl-1-benzofuran

  • Molecular FormulaC16H11ClO2
  • Average mass270.710 Da
  • Monoisotopic mass270.044769 Da
  • ChemSpider ID162386

More details:






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

(4-Chlorophenyl)(3-methyl-1-benzofuran-2-yl)methanone [ACD/IUPAC Name]
(4-Chlorophényl)(3-méthyl-1-benzofuran-2-yl)méthanone [French] [ACD/IUPAC Name]
(4-chlorophenyl)(3-methylbenzo[b]furan-2-yl)methanone
(4-Chlorphenyl)(3-methyl-1-benzofuran-2-yl)methanon [German] [ACD/IUPAC Name]
2-(4-chlorobenzoyl)-3-methyl-1-benzofuran
67534-79-6 [RN]
Methanone, (4-chlorophenyl)(3-methyl-2-benzofuranyl)- [ACD/Index Name]
(4-chlorophenyl)-(3-methylbenzofuran-2-yl)methanone
(4-Chlorophenyl)(3-methylbenzofuran-2-yl)methanone
78232-38-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04323697 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 390.5±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 190.0±25.1 °C
    Index of Refraction: 1.632
    Molar Refractivity: 75.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2337.05
    ACD/KOC (pH 5.5): 8971.98
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2337.05
    ACD/KOC (pH 7.4): 8971.98
    Polar Surface Area: 30 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 212.7±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) =  4.64
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  385.96  (Adapted Stein & Brown method)
        Melting Pt (deg C):  141.07  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.22E-006  (Modified Grain method)
        Subcooled liquid VP: 1.82E-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):  1.985
           log Kow used: 4.64 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.3892 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.55E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.189E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.64  (KowWin est)
      Log Kaw used:  -5.198  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.838
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4977
       Biowin2 (Non-Linear Model)     :   0.0614
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2970  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2011  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1379
       Biowin6 (MITI Non-Linear Model):   0.0321
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0933
     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):  0.00243 Pa (1.82E-005 mm Hg)
      Log Koa (Koawin est  ): 9.838
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00124 
           Octanol/air (Koa) model:  0.00169 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0427 
           Mackay model           :  0.09 
           Octanol/air (Koa) model:  0.119 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  42.7481 E-12 cm3/molecule-sec
          Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.003 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0664 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.773E+004
          Log Koc:  4.249 
    
     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 = 2.030 (BCF = 107.3)
           log Kow used: 4.64 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.55E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       6217  hours   (259 days)
        Half-Life from Model Lake : 6.796E+004  hours   (2832 days)
    
     Removal In Wastewater Treatment:
        Total removal:              63.14  percent
        Total biodegradation:        0.57  percent
        Total sludge adsorption:    62.56  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       0.175           6            1000       
       Water     13.6            900          1000       
       Soil      72.3            1.8e+003     1000       
       Sediment  14              8.1e+003     0          
         Persistence Time: 1.33e+003 hr
    
    
    
    
                        

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