ChemSpider 2D Image | N1-(5-methylisoxazol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide | C9H10N4O2S2

N1-(5-methylisoxazol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

  • Molecular FormulaC9H10N4O2S2
  • Average mass270.331 Da
  • Monoisotopic mass270.024506 Da
  • ChemSpider ID608876

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

Acetamide, N-(5-methyl-3-isoxazolyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]- [ACD/Index Name]
N-(5-Methyl-1,2-oxazol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(5-Methyl-1,2-oxazol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(5-Méthyl-1,2-oxazol-3-yl)-2-[(5-méthyl-1,3,4-thiadiazol-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N1-(5-methylisoxazol-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide
2-(5-methyl(1,3,4-thiadiazol-2-ylthio))-N-(5-methylisoxazol-3-yl)acetamide
297150-01-7 [RN]
JS-0923
MFCD00832394 [MDL number]
N-(5-METHYL-3-ISOXAZOLYL)-2-((5-METHYL-1,3,4-THIADIAZOL-2-YL)SULFANYL)ACETAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AA-768/33245044 [DBID]
BAS 02505042 [DBID]
EU-0045050 [DBID]
ZINC00076418 [DBID]

    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: 1.630
    Molar Refractivity: 65.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.72
    ACD/LogD (pH 5.5): 0.91
    ACD/BCF (pH 5.5): 2.90
    ACD/KOC (pH 5.5): 74.53
    ACD/LogD (pH 7.4): 0.91
    ACD/BCF (pH 7.4): 2.90
    ACD/KOC (pH 7.4): 74.51
    Polar Surface Area: 134 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 76.5±5.0 dyne/cm
    Molar Volume: 184.9±5.0 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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-009  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  1240
       log Kow used: -0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19327 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.733E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -14.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9383
   Biowin2 (Non-Linear Model)     :   0.9533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3979  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1751
   Biowin6 (MITI Non-Linear Model):   0.0381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5448
 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):  1.57E-005 Pa (1.18E-007 mm Hg)
  Log Koa (Koawin est  ): 14.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  83.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.873 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.7159 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.814 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  247.6
      Log Koc:  2.394 

 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: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.973E+013  hours   (8.219E+011 days)
    Half-Life from Model Lake : 2.152E+014  hours   (8.966E+012 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       7.45e-009       1.63         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 979 hr

    Click to predict properties on the Chemicalize site


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