ChemSpider 2D Image | N-(5-Ethyl-1,3,4-thiadiazol-2-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide | C16H17N3O2S

N-(5-Ethyl-1,3,4-thiadiazol-2-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide

  • Molecular FormulaC16H17N3O2S
  • Average mass315.390 Da
  • Monoisotopic mass315.104156 Da
  • ChemSpider ID3696866

More details:

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

2-Benzofurancarboxamide, N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,5,6-trimethyl- [ACD/Index Name]
N-(5-Ethyl-1,3,4-thiadiazol-2-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-(5-Ethyl-1,3,4-thiadiazol-2-yl)-3,5,6-trimethyl-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-(5-Éthyl-1,3,4-thiadiazol-2-yl)-3,5,6-triméthyl-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
622349-89-7 [RN]
AC1NBWB8
AFWGNGMWOBLELE-UHFFFAOYSA-N
AGN-PC-0LC8IE
CHEMBL1407822
HMS2579K17
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/42217787 [DBID]
MLS000698846 [DBID]
SMR000225339 [DBID]
ZINC04185927 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.659
    Molar Refractivity: 89.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 641.95
    ACD/KOC (pH 5.5): 3557.05
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 603.68
    ACD/KOC (pH 7.4): 3345.03
    Polar Surface Area: 96 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 242.8±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-011  (Modified Grain method)
    Subcooled liquid VP: 4.69E-009 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):  5.366
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.490E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -11.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0262
   Biowin2 (Non-Linear Model)     :   0.9715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1486  (months      )
   Biowin4 (Primary Survey Model) :   3.3240  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0140
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2393
 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):  6.25E-007 Pa (4.69E-009 mm Hg)
  Log Koa (Koawin est  ): 15.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.8 
       Octanol/air (Koa) model:  598 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.5760 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.954 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1817
      Log Koc:  3.259 

 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 = 2.248 (BCF = 176.8)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.534E+010  hours   (6.39E+008 days)
    Half-Life from Model Lake : 1.673E+011  hours   (6.971E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       9.06e-005       1.91         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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