ChemSpider 2D Image | N-(5-Propyl-1,3,4-thiadiazol-2-yl)-2-furamide | C10H11N3O2S

N-(5-Propyl-1,3,4-thiadiazol-2-yl)-2-furamide

  • Molecular FormulaC10H11N3O2S
  • Average mass237.278 Da
  • Monoisotopic mass237.057190 Da
  • ChemSpider ID612154

More details:

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

2-Furancarboxamide, N-(5-propyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
2-furancarboxamide, N-[(2E)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]-
N-(5-Propyl-1,3,4-thiadiazol-2-yl)-2-furamid [German] [ACD/IUPAC Name]
N-(5-Propyl-1,3,4-thiadiazol-2-yl)-2-furamide [ACD/IUPAC Name]
N-(5-Propyl-1,3,4-thiadiazol-2-yl)-2-furamide [French] [ACD/IUPAC Name]
N-[(2E)-5-Propyl-1,3,4-thiadiazol-2(3H)-ylidene]-2-furamide
2-furyl-N-(5-propyl(1,3,4-thiadiazol-2-yl))carboxamide
308292-39-9 [RN]
N-(5-propyl-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
N-[(2E)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]furan-2-carboxamide

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

A0282/0012798 [DBID]
ZINC00084144 [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: 1.619
    Molar Refractivity: 61.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.40
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 8.57
    ACD/KOC (pH 5.5): 161.88
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 8.03
    ACD/KOC (pH 7.4): 151.80
    Polar Surface Area: 96 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 176.4±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-008  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  1452
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1688.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.290E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -10.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8994
   Biowin2 (Non-Linear Model)     :   0.9482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5458  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1517
   Biowin6 (MITI Non-Linear Model):   0.0599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1935
 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):  0.000145 Pa (1.09E-006 mm Hg)
  Log Koa (Koawin est  ): 12.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  0.277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.427 
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0844 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.525 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.78
      Log Koc:  1.825 

 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 = 0.456 (BCF = 2.857)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.315E+009  hours   (5.478E+007 days)
    Half-Life from Model Lake : 1.434E+010  hours   (5.976E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.58e-005       6.4          1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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