ChemSpider 2D Image | 2-(1-Benzofuran-2-yl)-5-(2-chlorophenyl)-1,3,4-oxadiazole | C16H9ClN2O2

2-(1-Benzofuran-2-yl)-5-(2-chlorophenyl)-1,3,4-oxadiazole

  • Molecular FormulaC16H9ClN2O2
  • Average mass296.708 Da
  • Monoisotopic mass296.035248 Da
  • ChemSpider ID20524238

More details:






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

1,3,4-Oxadiazole, 2-(2-benzofuranyl)-5-(2-chlorophenyl)- [ACD/Index Name]
2-(1-Benzofuran-2-yl)-5-(2-chlorophenyl)-1,3,4-oxadiazole [ACD/IUPAC Name]
2-(1-Benzofuran-2-yl)-5-(2-chlorophényl)-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-(1-Benzofuran-2-yl)-5-(2-chlorphenyl)-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-(benzofuran-2-yl)-5-(2-chlorophenyl)-1,3,4-oxadiazole
2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]benzo[b]furan
951894-88-5 [RN]
AGN-PC-019R6H
AKOS002327566
AS-871/43475203
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 466.5±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 235.9±30.4 °C
Index of Refraction: 1.644
Molar Refractivity: 79.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 729.12
ACD/KOC (pH 5.5): 3897.55
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 729.12
ACD/KOC (pH 7.4): 3897.55
Polar Surface Area: 52 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 218.1±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-009  (Modified Grain method)
    Subcooled liquid VP: 1.61E-007 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):  9.773
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.587E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -7.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4239
   Biowin2 (Non-Linear Model)     :   0.0384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3369  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0905
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4251
 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):  2.15E-005 Pa (1.61E-007 mm Hg)
  Log Koa (Koawin est  ): 10.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  0.022 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.835 
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  0.637 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.7881 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.381E+005
      Log Koc:  5.140 

 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 = 2.112 (BCF = 129.3)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.266E+005  hours   (3.444E+004 days)
    Half-Life from Model Lake : 9.018E+006  hours   (3.758E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.0468          3.68         1000       
   Water     13.3            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  1.38            8.1e+003     0          
     Persistence Time: 1.52e+003 hr




                    

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