ChemSpider 2D Image | 2,5-Dichlorophenyl 1-benzofuran-2-carboxylate | C15H8Cl2O3

2,5-Dichlorophenyl 1-benzofuran-2-carboxylate

  • Molecular FormulaC15H8Cl2O3
  • Average mass307.128 Da
  • Monoisotopic mass305.985046 Da
  • ChemSpider ID633663

More details:

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

1-Benzofurane-2-carboxylate de 2,5-dichlorophényle [French] [ACD/IUPAC Name]
2,5-Dichlorophenyl 1-benzofuran-2-carboxylate [ACD/IUPAC Name]
2,5-Dichlorphenyl-1-benzofuran-2-carboxylat [German] [ACD/IUPAC Name]
2-Benzofurancarboxylic acid, 2,5-dichlorophenyl ester [ACD/Index Name]
(2,5-dichlorophenyl) 1-benzofuran-2-carboxylate
2,5-dichlorophenyl benzo[d]furan-2-carboxylate
2,5-dichlorophenyl benzofuran-2-carboxylate
304889-58-5 [RN]
c15h8cl2o3

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

ZINC00133185 [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: 466.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 236.0±27.3 °C
    Index of Refraction: 1.649
    Molar Refractivity: 77.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 5.48
    ACD/BCF (pH 5.5): 8670.83
    ACD/KOC (pH 5.5): 22932.62
    ACD/LogD (pH 7.4): 5.48
    ACD/BCF (pH 7.4): 8670.83
    ACD/KOC (pH 7.4): 22932.62
    Polar Surface Area: 39 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 213.7±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-007  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  1.235
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.832E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -4.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4107
   Biowin2 (Non-Linear Model)     :   0.2135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2475  (months      )
   Biowin4 (Primary Survey Model) :   3.3029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2202
   Biowin6 (MITI Non-Linear Model):   0.0332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5600
 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):  0.00135 Pa (1.01E-005 mm Hg)
  Log Koa (Koawin est  ): 9.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00223 
       Octanol/air (Koa) model:  0.000373 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0745 
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  0.029 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4154 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.726E+004
      Log Koc:  4.436 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.184E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.778  days   
  Kb Half-Life at pH 7:      67.777  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.867 (BCF = 735.5)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1498  hours   (62.4 days)
    Half-Life from Model Lake : 1.648E+004  hours   (686.8 days)

 Removal In Wastewater Treatment:
    Total removal:              62.66  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.157           7.46         1000       
   Water     10.9            1.44e+003    1000       
   Soil      74.4            2.88e+003    1000       
   Sediment  14.5            1.3e+004     0          
     Persistence Time: 1.95e+003 hr

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