ChemSpider 2D Image | MFCD01181768 | C15H9ClO3

MFCD01181768

  • Molecular FormulaC15H9ClO3
  • Average mass272.683 Da
  • Monoisotopic mass272.024017 Da
  • ChemSpider ID633649

More details:

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

1-Benzofurane-2-carboxylate de 4-chlorophényle [French] [ACD/IUPAC Name]
2-Benzofurancarboxylic acid, 4-chlorophenyl ester [ACD/Index Name]
4-Chlorophenyl 1-benzofuran-2-carboxylate [ACD/IUPAC Name]
4-Chlorphenyl-1-benzofuran-2-carboxylat [German] [ACD/IUPAC Name]
MFCD01181768
(4-chlorophenyl) 1-benzofuran-2-carboxylate
4-chlorophenyl benzo[d]furan-2-carboxylate
4-chlorophenyl benzofuran-2-carboxylate
92430-00-7 [RN]
c15h9clo3

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

EU-0002687 [DBID]
ZINC00133167 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 401.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±3.0 kJ/mol
    Flash Point: 196.5±23.2 °C
    Index of Refraction: 1.643
    Molar Refractivity: 72.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 4.47
    ACD/BCF (pH 5.5): 1458.08
    ACD/KOC (pH 5.5): 6400.78
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 1458.08
    ACD/KOC (pH 7.4): 6400.78
    Polar Surface Area: 39 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 201.7±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-006  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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):  6.938
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4825 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -4.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6095
   Biowin2 (Non-Linear Model)     :   0.7686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5302  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5179  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3248
   Biowin6 (MITI Non-Linear Model):   0.1152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2532
 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):  0.0038 Pa (2.85E-005 mm Hg)
  Log Koa (Koawin est  ): 8.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000789 
       Octanol/air (Koa) model:  6.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0277 
       Mackay model           :  0.0594 
       Octanol/air (Koa) model:  0.00505 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0098 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.649E+004
      Log Koc:  4.217 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.141E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.853  days   
  Kb Half-Life at pH 7:      98.533  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.370 (BCF = 234.6)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1046  hours   (43.57 days)
    Half-Life from Model Lake : 1.155E+004  hours   (481.1 days)

 Removal In Wastewater Treatment:
    Total removal:              29.64  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.276           7.33         1000       
   Water     16.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  3.86            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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