ChemSpider 2D Image | 4-Ethyl-5-methyl-N-(1,3,4-thiadiazol-2-yl)-3-thiophenecarboxamide | C10H11N3OS2

4-Ethyl-5-methyl-N-(1,3,4-thiadiazol-2-yl)-3-thiophenecarboxamide

  • Molecular FormulaC10H11N3OS2
  • Average mass253.344 Da
  • Monoisotopic mass253.034348 Da
  • ChemSpider ID3433155

More details:

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

3-Thiophenecarboxamide, 4-ethyl-5-methyl-N-1,3,4-thiadiazol-2-yl- [ACD/Index Name]
4-Ethyl-5-methyl-N-(1,3,4-thiadiazol-2-yl)-3-thiophencarboxamid [German] [ACD/IUPAC Name]
4-Ethyl-5-methyl-N-(1,3,4-thiadiazol-2-yl)-3-thiophenecarboxamide [ACD/IUPAC Name]
4-Éthyl-5-méthyl-N-(1,3,4-thiadiazol-2-yl)-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
(4-ethyl-5-methyl(3-thienyl))-N-(1,3,4-thiadiazol-2-yl)carboxamide
3-Thiophenecarboxamide, 4-ethyl-5-methyl-N-1,3,4-thiadiazol-2-yl- (9CI)
438227-04-4 [RN]
4-ethyl-5-methyl-N-(1,3,4-thiadiazol-2-yl)thiophene-3-carboxamide
4-ethyl-5-methyl-N-1,3,4-thiadiazol-2-yl-3-thiophenecarboxamide
MFCD03075003

    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: 1.668
    Molar Refractivity: 68.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 35.91
    ACD/KOC (pH 5.5): 451.66
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 35.64
    ACD/KOC (pH 7.4): 448.28
    Polar Surface Area: 111 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 63.4±3.0 dyne/cm
    Molar Volume: 182.8±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-009  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  268.6
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  423.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.039E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -10.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9464
   Biowin2 (Non-Linear Model)     :   0.9629
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4354  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5506  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0877
   Biowin6 (MITI Non-Linear Model):   0.0305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4958
 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):  3.31E-005 Pa (2.48E-007 mm Hg)
  Log Koa (Koawin est  ): 13.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0907 
       Octanol/air (Koa) model:  3.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.766 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6940 E-12 cm3/molecule-sec
      Half-Life =     0.915 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.976 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.11
      Log Koc:  1.786 

 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 = 1.037 (BCF = 10.88)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.996E+009  hours   (1.249E+008 days)
    Half-Life from Model Lake : 3.269E+010  hours   (1.362E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       1.54e-005       22           1000       
   Water     18.9            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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