ChemSpider 2D Image | 2-(2-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]sulfanyl}ethyl)isoindole-1,3-dione | C13H11N3O2S3

2-(2-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]sulfanyl}ethyl)isoindole-1,3-dione

  • Molecular FormulaC13H11N3O2S3
  • Average mass337.440 Da
  • Monoisotopic mass337.001343 Da
  • ChemSpider ID1057638

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[2-[[3-(methylthio)-1,2,4-thiadiazol-5-yl]thio]ethyl]- [ACD/Index Name]
2-(2-{[3-(Methylsulfanyl)-1,2,4-thiadiazol-5-yl]sulfanyl}ethyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(2-{[3-(Methylsulfanyl)-1,2,4-thiadiazol-5-yl]sulfanyl}ethyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(2-{[3-(Méthylsulfanyl)-1,2,4-thiadiazol-5-yl]sulfanyl}éthyl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(2-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]sulfanyl}ethyl)-2,3-dihydro-1H-isoindole-1,3-dione
2-(2-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]sulfanyl}ethyl)isoindole-1,3-dione
2-(2-{[3-(methylthio)-1,2,4-thiadiazol-5-yl]thio}ethyl)-1H-isoindole-1,3(2H)-dione
2-[2-(3-Methylsulfanyl-[1,2,4]thiadiazol-5-ylsulfanyl)-ethyl]-isoindole-1,3-dione
2-[2-(3-methylthio-1,2,4-thiadiazol-5-ylthio)ethyl]benzo[c]azoline-1,3-dione
2-[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethyl]isoindole-1,3-dione
More...

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

MLS000066751 [DBID]
SMR000082776 [DBID]
ZINC01071023 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 535.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 277.6±30.7 °C
    Index of Refraction: 1.729
    Molar Refractivity: 86.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 142.76
    ACD/KOC (pH 5.5): 1213.01
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 142.76
    ACD/KOC (pH 7.4): 1213.01
    Polar Surface Area: 142 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 87.0±5.0 dyne/cm
    Molar Volume: 216.8±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-012  (Modified Grain method)
    Subcooled liquid VP: 7.01E-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):  7.013
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.007E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -12.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5869
   Biowin2 (Non-Linear Model)     :   0.1440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4535  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1596
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4268
 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):  9.35E-008 Pa (7.01E-010 mm Hg)
  Log Koa (Koawin est  ): 16.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.1 
       Octanol/air (Koa) model:  3.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1810 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.116 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  362.4
      Log Koc:  2.559 

 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 = 2.025 (BCF = 105.8)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.766E+011  hours   (7.358E+009 days)
    Half-Life from Model Lake : 1.927E+012  hours   (8.027E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       9.2e-005        8.23         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.92            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement