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ChemSpider 2D Image | 2-(3-Methylsulfanyl-[1,2,4]thiadiazol-5-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone | C9H13N3OS3

2-(3-Methylsulfanyl-[1,2,4]thiadiazol-5-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone

  • Molecular FormulaC9H13N3OS3
  • Average mass275.414 Da
  • Monoisotopic mass275.022064 Da
  • ChemSpider ID2253242

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

2-(3-Methylsulfanyl-[1,2,4]thiadiazol-5-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
2-{[3-(Methylsulfanyl)-1,2,4-thiadiazol-5-yl]sulfanyl}-1-(1-pyrrolidinyl)ethanon [German] [ACD/IUPAC Name]
2-{[3-(Methylsulfanyl)-1,2,4-thiadiazol-5-yl]sulfanyl}-1-(1-pyrrolidinyl)ethanone [ACD/IUPAC Name]
2-{[3-(Méthylsulfanyl)-1,2,4-thiadiazol-5-yl]sulfanyl}-1-(1-pyrrolidinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[3-(methylthio)-1,2,4-thiadiazol-5-yl]thio]-1-(1-pyrrolidinyl)- [ACD/Index Name]
2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
2-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethanone
3-(methylsulfanyl)-5-{[2-oxo-2-(1-pyrrolidinyl)ethyl]sulfanyl}-1,2,4-thiadiazole
3-(methylthio)-5-{[2-oxo-2-(1-pyrrolidinyl)ethyl]thio}-1,2,4-thiadiazole
825610-70-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-853/43261216 [DBID]
BAS 10850611 [DBID]
ZINC04434202 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 480.8±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.6±29.3 °C
Index of Refraction: 1.654
Molar Refractivity: 70.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.42
ACD/KOC (pH 5.5): 312.05
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.42
ACD/KOC (pH 7.4): 312.05
Polar Surface Area: 125 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 73.0±5.0 dyne/cm
Molar Volume: 193.4±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-007  (Modified Grain method)
    Subcooled liquid VP: 4.02E-006 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):  387.9
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.130E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -12.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8266
   Biowin2 (Non-Linear Model)     :   0.8568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5364  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6558  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1482
   Biowin6 (MITI Non-Linear Model):   0.0413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2654
 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):  0.000536 Pa (4.02E-006 mm Hg)
  Log Koa (Koawin est  ): 14.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0056 
       Octanol/air (Koa) model:  58.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.168 
       Mackay model           :  0.309 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0624 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  552.1
      Log Koc:  2.742 

 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 = 0.781 (BCF = 6.037)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.134E+011  hours   (4.724E+009 days)
    Half-Life from Model Lake : 1.237E+012  hours   (5.153E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       1.07e-007       8.54         1000       
   Water     24.5            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.38e+003 hr




                    

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