ChemSpider 2D Image | N-(5-Ethyl-1,3,4-thiadiazol-2-yl)tetrahydro-2-furancarboxamide | C9H13N3O2S

N-(5-Ethyl-1,3,4-thiadiazol-2-yl)tetrahydro-2-furancarboxamide

  • Molecular FormulaC9H13N3O2S
  • Average mass227.283 Da
  • Monoisotopic mass227.072845 Da
  • ChemSpider ID2137934

More details:

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

2-Furancarboxamide, N-(5-ethyl-1,3,4-thiadiazol-2-yl)tetrahydro- [ACD/Index Name]
N-(5-Ethyl-1,3,4-thiadiazol-2-yl)tetrahydro-2-furancarboxamid [German] [ACD/IUPAC Name]
N-(5-Ethyl-1,3,4-thiadiazol-2-yl)tetrahydro-2-furancarboxamide [ACD/IUPAC Name]
N-(5-Éthyl-1,3,4-thiadiazol-2-yl)tétrahydro-2-furanecarboxamide [French] [ACD/IUPAC Name]
362482-24-4 [RN]
MFCD01342965
N-(5-ethyl(1,3,4-thiadiazol-2-yl))oxolan-2-ylcarboxamide
N-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide
N-(5-ethyl-1,3,4-thiadiazol-2-yl)tetrahydrofuran-2-carboxamide
Tetrahydro-furan-2-carboxylic acid (5-ethyl-[1,3,4]thiadiazol-2-yl)-amide

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

BAS 07857078 [DBID]
BIM-0030155.P001 [DBID]
CBMicro_030288 [DBID]
CDS1_004624 [DBID]
DivK1c_005664 [DBID]

    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: 1.610
    Molar Refractivity: 57.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.00
    ACD/LogD (pH 5.5): 0.64
    ACD/BCF (pH 5.5): 1.79
    ACD/KOC (pH 5.5): 52.90
    ACD/LogD (pH 7.4): 0.63
    ACD/BCF (pH 7.4): 1.78
    ACD/KOC (pH 7.4): 52.35
    Polar Surface Area: 92 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 68.4±3.0 dyne/cm
    Molar Volume: 167.1±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-008  (Modified Grain method)
    Subcooled liquid VP: 1.95E-006 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):  6450
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7066e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.332E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -12.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5568
   Biowin2 (Non-Linear Model)     :   0.4062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5592  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1804
   Biowin6 (MITI Non-Linear Model):   0.0583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5110
 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):  0.00026 Pa (1.95E-006 mm Hg)
  Log Koa (Koawin est  ): 12.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  1.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.294 
       Mackay model           :  0.48 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7139 E-12 cm3/molecule-sec
      Half-Life =     0.572 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.387 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.163E+010  hours   (1.735E+009 days)
    Half-Life from Model Lake : 4.542E+011  hours   (1.892E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.36e-007       13.7         1000       
   Water     42.5            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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