ChemSpider 2D Image | (2E)-3-(2-Furyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acrylamide | C10H9N3O2S

(2E)-3-(2-Furyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acrylamide

  • Molecular FormulaC10H9N3O2S
  • Average mass235.262 Da
  • Monoisotopic mass235.041550 Da
  • ChemSpider ID784484

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(2-Furyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(2-Furyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acrylamide [ACD/IUPAC Name]
(2E)-3-(2-Furyl)-N-(5-méthyl-1,3,4-thiadiazol-2-yl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-(2-furanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-, (2E)- [ACD/Index Name]
(2E)-3-(2-furyl)-N-(5-methyl(1,3,4-thiadiazol-2-yl))prop-2-enamide
(2E)-3-(furan-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
(E)-3-(furan-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acrylamide
(E)-3-(furan-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
1164505-96-7 [RN]
3-Furan-2-yl-N-(5-methyl-[1,3,4]thiadiazol-2-yl)-acrylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000672920 [DBID]
SMR000272148 [DBID]
ZINC00474375 [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: 1.682
    Molar Refractivity: 63.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 12.97
    ACD/KOC (pH 5.5): 217.90
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.22
    ACD/KOC (pH 7.4): 205.25
    Polar Surface Area: 96 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 65.1±3.0 dyne/cm
    Molar Volume: 166.4±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-008  (Modified Grain method)
    Subcooled liquid VP: 8.86E-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):  2968
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13200 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.002E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -11.722  (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)         :   0.9004
   Biowin2 (Non-Linear Model)     :   0.9496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5502  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2174
   Biowin6 (MITI Non-Linear Model):   0.0656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5369
 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):  0.000118 Pa (8.86E-007 mm Hg)
  Log Koa (Koawin est  ): 12.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0254 
       Octanol/air (Koa) model:  1.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.478 
       Mackay model           :  0.67 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.6523 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  61.3123 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.188 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.093 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.574 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  152.8
      Log Koc:  2.184 

 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 = 0.186 (BCF = 1.534)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.935E+010  hours   (8.064E+008 days)
    Half-Life from Model Lake : 2.111E+011  hours   (8.797E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.31e-006       3.75         1000       
   Water     38.8            900          1000       
   Soil      61.2            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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