ChemSpider 2D Image | N-(6-Methyl-1,3-benzothiazol-2-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide | C13H12N4O2S2

N-(6-Methyl-1,3-benzothiazol-2-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

  • Molecular FormulaC13H12N4O2S2
  • Average mass320.390 Da
  • Monoisotopic mass320.040161 Da
  • ChemSpider ID3159237

More details:

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

Acetamide, N-(6-methyl-2-benzothiazolyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)thio]- [ACD/Index Name]
N-(6-Methyl-1,3-benzothiazol-2-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(6-Methyl-1,3-benzothiazol-2-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(6-Méthyl-1,3-benzothiazol-2-yl)-2-[(5-méthyl-1,3,4-oxadiazol-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
2-((5-methyl-1,3,4-oxadiazol-2-yl)thio)-N-(6-methylbenzo[d]thiazol-2-yl)acetamide
825610-39-7 [RN]
AC1N0GWW
AGN-PC-0L2IE2
AKOS000639403
FXQQDFHCNLFNCS-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-853/42939736 [DBID]
ASN 09837930 [DBID]
ZINC04668925 [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: 1.689
    Molar Refractivity: 83.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 22.55
    ACD/KOC (pH 5.5): 323.65
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 20.72
    ACD/KOC (pH 7.4): 297.35
    Polar Surface Area: 134 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 79.4±5.0 dyne/cm
    Molar Volume: 218.3±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-011  (Modified Grain method)
    Subcooled liquid VP: 1.88E-009 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):  105.9
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  405.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.220E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -16.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9145
   Biowin2 (Non-Linear Model)     :   0.9093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2872  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0426
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7356
 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):  2.51E-007 Pa (1.88E-009 mm Hg)
  Log Koa (Koawin est  ): 18.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12 
       Octanol/air (Koa) model:  1.94E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.5913 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.645E+004
      Log Koc:  4.216 

 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 = 1.053 (BCF = 11.3)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.773E+015  hours   (7.388E+013 days)
    Half-Life from Model Lake : 1.934E+016  hours   (8.06E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       3.78e-009       7.88         1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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