ChemSpider 2D Image | N-[4-Acetyl-5-(2-furyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide | C10H11N3O3S

N-[4-Acetyl-5-(2-furyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide

  • Molecular FormulaC10H11N3O3S
  • Average mass253.278 Da
  • Monoisotopic mass253.052109 Da
  • ChemSpider ID2908893

More details:

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

acetamide, N-[(2Z)-4-acetyl-5-(2-furanyl)-1,3,4-thiadiazolidin-2-ylidene]-
Acetamide, N-[4-acetyl-5-(2-furanyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
N-[(2Z)-4-Acetyl-5-(2-furyl)-1,3,4-thiadiazolidin-2-ylidene]acetamide
N-[4-Acetyl-5-(2-furyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamid [German] [ACD/IUPAC Name]
N-[4-Acetyl-5-(2-furyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide [ACD/IUPAC Name]
N-[4-Acétyl-5-(2-furyl)-4,5-dihydro-1,3,4-thiadiazol-2-yl]acétamide [French] [ACD/IUPAC Name]
107261-67-6 [RN]
N-(3-acetyl-2-(2-furyl)-1,3,4-thiadiazolin-5-yl)acetamide
N-(4-Acetyl-5-furan-2-yl-[1,3,4]thiadiazolidin-2-ylidene)-acetamide
N-[(2Z)-4-acetyl-5-(furan-2-yl)-1,3,4-thiadiazolidin-2-ylidene]acetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.675
    Molar Refractivity: 64.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.33
    ACD/LogD (pH 5.5): -0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 21.18
    ACD/LogD (pH 7.4): -0.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 19.72
    Polar Surface Area: 100 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 57.3±7.0 dyne/cm
    Molar Volume: 170.7±7.0 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) =  -0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-008  (Modified Grain method)
    Subcooled liquid VP: 7.53E-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):  4278
       log Kow used: -0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.667e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.231E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.69  (KowWin est)
  Log Kaw used:  -9.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8371
   Biowin2 (Non-Linear Model)     :   0.8912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1010
   Biowin6 (MITI Non-Linear Model):   0.0377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1441
 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):  0.0001 Pa (7.53E-007 mm Hg)
  Log Koa (Koawin est  ): 9.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0299 
       Octanol/air (Koa) model:  0.000265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.519 
       Mackay model           :  0.705 
       Octanol/air (Koa) model:  0.0207 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.1952 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.612 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1113
      Log Koc:  3.046 

 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: -0.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.012E+008  hours   (8.385E+006 days)
    Half-Life from Model Lake : 2.195E+009  hours   (9.148E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00016         1.62         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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