ChemSpider 2D Image | 5-Chloro-N-(4-ethyl-1,2,5-oxadiazol-3-yl)-3,6-dimethyl-1-benzofuran-2-carboxamide | C15H14ClN3O3

5-Chloro-N-(4-ethyl-1,2,5-oxadiazol-3-yl)-3,6-dimethyl-1-benzofuran-2-carboxamide

  • Molecular FormulaC15H14ClN3O3
  • Average mass319.743 Da
  • Monoisotopic mass319.072357 Da
  • ChemSpider ID11997234

More details:

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

2-Benzofurancarboxamide, 5-chloro-N-(4-ethyl-1,2,5-oxadiazol-3-yl)-3,6-dimethyl- [ACD/Index Name]
5-Chlor-N-(4-ethyl-1,2,5-oxadiazol-3-yl)-3,6-dimethyl-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
5-Chloro-N-(4-ethyl-1,2,5-oxadiazol-3-yl)-3,6-dimethyl-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
5-Chloro-N-(4-éthyl-1,2,5-oxadiazol-3-yl)-3,6-diméthyl-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
(5-chloro-3,6-dimethylbenzo[d]furan-2-yl)-N-(4-ethyl(1,2,5-oxadiazol-3-yl))carboxamide
5-Chloro-3,6-dimethyl-benzofuran-2-carboxylic acid (4-ethyl-furazan-3-yl)-amide
880784-14-5 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.640
    Molar Refractivity: 83.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 542.11
    ACD/KOC (pH 5.5): 3152.55
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 541.51
    ACD/KOC (pH 7.4): 3149.05
    Polar Surface Area: 81 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 56.2±3.0 dyne/cm
    Molar Volume: 231.8±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8E-010  (Modified Grain method)
    Subcooled liquid VP: 6.54E-008 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):  2.151
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.565E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -9.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7871
   Biowin2 (Non-Linear Model)     :   0.7059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0072  (months      )
   Biowin4 (Primary Survey Model) :   3.2209  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0622
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2698
 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):  8.72E-006 Pa (6.54E-008 mm Hg)
  Log Koa (Koawin est  ): 13.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.344 
       Octanol/air (Koa) model:  19.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9068 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.299 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1855
      Log Koc:  3.268 

 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 = 2.582 (BCF = 382.2)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.897E+008  hours   (7.903E+006 days)
    Half-Life from Model Lake : 2.069E+009  hours   (8.621E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.000486        6.6          1000       
   Water     8.14            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.57            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


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