ChemSpider 2D Image | 5-Chloro-3-phenyl-2-benzofurancarboxylic acid | C15H9ClO3

5-Chloro-3-phenyl-2-benzofurancarboxylic acid

  • Molecular FormulaC15H9ClO3
  • Average mass272.683 Da
  • Monoisotopic mass272.024017 Da
  • ChemSpider ID13859606

More details:

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

26965-47-9 [RN]
2-Benzofurancarboxylic acid, 5-chloro-3-phenyl- [ACD/Index Name]
5-Chlor-3-phenyl-1-benzofuran-2-carbonsäure [German] [ACD/IUPAC Name]
5-Chloro-3-phenyl-1-benzofuran-2-carboxylic acid [ACD/IUPAC Name]
5-Chloro-3-phenyl-2-benzofurancarboxylic acid
Acide 5-chloro-3-phényl-1-benzofurane-2-carboxylique [French] [ACD/IUPAC Name]
5-chloro-3-phenyl-1-benzo[b]furan-2-carboxylic acid
5-CHLORO-3-PHENYL-1-BENZOFURAN-2-CARBOXYLICACID
5-Chloro-3-phenylbenzofuran-2-carboxylic acid
MFCD11042887

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

Density: 1.4±0.1 g/cm3
Boiling Point: 426.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 211.5±28.7 °C
Index of Refraction: 1.665
Molar Refractivity: 72.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 2.04
ACD/KOC (pH 5.5): 8.57
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 5.08
Polar Surface Area: 50 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 196.1±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-008  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  2.16
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.419E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -7.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7403
   Biowin2 (Non-Linear Model)     :   0.7929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4998  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3498
   Biowin6 (MITI Non-Linear Model):   0.1034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1541
 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):  0.00014 Pa (1.05E-006 mm Hg)
  Log Koa (Koawin est  ): 12.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  0.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.436 
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8927 E-12 cm3/molecule-sec
      Half-Life =     1.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.974 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5563
      Log Koc:  3.745 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.609E+006  hours   (6.703E+004 days)
    Half-Life from Model Lake : 1.755E+007  hours   (7.312E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.00806         25.9         1000       
   Water     9.84            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  8.85            8.1e+003     0          
     Persistence Time: 2e+003 hr

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