ChemSpider 2D Image | 3-(5-Ethyl-2-furyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide | C13H17N3O2S

3-(5-Ethyl-2-furyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide

  • Molecular FormulaC13H17N3O2S
  • Average mass279.358 Da
  • Monoisotopic mass279.104156 Da
  • ChemSpider ID819128

More details:

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

2-Furanpropanamide, 5-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
3-(5-Ethyl-2-furyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamid [German] [ACD/IUPAC Name]
3-(5-Ethyl-2-furyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide [ACD/IUPAC Name]
3-(5-Éthyl-2-furyl)-N-(5-éthyl-1,3,4-thiadiazol-2-yl)propanamide [French] [ACD/IUPAC Name]
3-(5-Ethyl-furan-2-yl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-propionamide
3-(5-ethylfuran-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
3-(5-ethylfuran-2-yl)-N-[(2Z)-5-ethyl-1,3,4-thiadiazol-2(3H)-ylidene]propanamide
709005-55-0 [RN]
N-(5-ethyl(1,3,4-thiadiazol-2-yl))-3-(5-ethyl(2-furyl))propanamide

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

BAS 09687343 [DBID]
MLS000064880 [DBID]
SMR000077849 [DBID]
ZINC00537568 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.590
    Molar Refractivity: 75.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 60.34
    ACD/KOC (pH 5.5): 654.82
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 60.28
    ACD/KOC (pH 7.4): 654.17
    Polar Surface Area: 96 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 224.1±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-009  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  54.47
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  178.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.464E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -10.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9887
   Biowin2 (Non-Linear Model)     :   0.9697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3031  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0927
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4212
 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):  1.97E-005 Pa (1.48E-007 mm Hg)
  Log Koa (Koawin est  ): 13.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.152 
       Octanol/air (Koa) model:  11.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.846 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.0137 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.885 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  924.2
      Log Koc:  2.966 

 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 = 1.529 (BCF = 33.81)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.387E+009  hours   (9.945E+007 days)
    Half-Life from Model Lake : 2.604E+010  hours   (1.085E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       2.83e-005       1.97         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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