ChemSpider 2D Image | N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-1,3-benzothiazol-3(2H)-yl)acetamide | C14H14N4O2S2

N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-1,3-benzothiazol-3(2H)-yl)acetamide

  • Molecular FormulaC14H14N4O2S2
  • Average mass334.417 Da
  • Monoisotopic mass334.055817 Da
  • ChemSpider ID4984726

More details:

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

3(2H)-benzothiazoleacetamide, N-[(2Z)-5-(1-methylethyl)-1,3,4-thiadiazol-2(3H)-ylidene]-2-oxo-
3(2H)-Benzothiazoleacetamide, N-[5-(1-methylethyl)-1,3,4-thiadiazol-2-yl]-2-oxo- [ACD/Index Name]
N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-1,3-benzothiazol-3(2H)-yl)acetamid [German] [ACD/IUPAC Name]
N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-1,3-benzothiazol-3(2H)-yl)acetamide [ACD/IUPAC Name]
N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-1,3-benzothiazol-3(2H)-yl)acétamide [French] [ACD/IUPAC Name]
N-[(2Z)-5-Isopropyl-1,3,4-thiadiazol-2(3H)-ylidene]-2-(2-oxo-1,3-benzothiazol-3(2H)-yl)acetamide
2-(2-oxo-1,3-benzothiazol-3(2H)-yl)-N-[(2Z)-5-(propan-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]acetamide
2-(2-oxo-1,3-benzothiazol-3(2H)-yl)-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
2-(2-oxo-1,3-benzothiazol-3-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
847504-88-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10214758 [DBID]
ZINC05001150 [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: 1.694
    Molar Refractivity: 88.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.22
    ACD/KOC (pH 5.5): 288.66
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 17.98
    ACD/KOC (pH 7.4): 270.10
    Polar Surface Area: 129 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 74.5±3.0 dyne/cm
    Molar Volume: 230.1±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.95E-013  (Modified Grain method)
    Subcooled liquid VP: 2.26E-010 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):  135.5
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.596 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.582E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -9.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9327
   Biowin2 (Non-Linear Model)     :   0.9268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2844  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1262
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3280
 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):  3.01E-008 Pa (2.26E-010 mm Hg)
  Log Koa (Koawin est  ): 11.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  99.6 
       Octanol/air (Koa) model:  0.0571 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.821 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5455 E-12 cm3/molecule-sec
      Half-Life =     0.853 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.4
      Log Koc:  1.549 

 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 = 0.881 (BCF = 7.607)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.073E+007  hours   (3.781E+006 days)
    Half-Life from Model Lake : 9.898E+008  hours   (4.124E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.265           20.5         1000       
   Water     24.2            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.0993          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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