ChemSpider 2D Image | 5-(4-Chloro-5-phenyl-3-thienyl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide | C12H9ClN2O3S2

5-(4-Chloro-5-phenyl-3-thienyl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide

  • Molecular FormulaC12H9ClN2O3S2
  • Average mass328.794 Da
  • Monoisotopic mass327.974304 Da
  • ChemSpider ID17218358

More details:

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

1,1-Dioxyde de 5-(4-chloro-5-phényl-3-thiényl)-1,2,5-thiadiazolidin-3-one [French] [ACD/IUPAC Name]
1,2,5-Thiadiazolidin-3-one, 5-(4-chloro-5-phenyl-3-thienyl)-, 1,1-dioxide [ACD/Index Name]
5-(4-Chlor-5-phenyl-3-thienyl)-1,2,5-thiadiazolidin-3-on-1,1-dioxid [German] [ACD/IUPAC Name]
5-(4-Chloro-5-phenyl-3-thienyl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide [ACD/IUPAC Name]
5-(4-chloro-5-phenylthiophen-3-yl)-1λ6,2,5-thiadiazolidine-1,1,3-trione
5-(4-chloro-5-phenylthiophen-3-yl)-1λ⁶,2,5-thiadiazolidine-1,1,3-trione

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

521 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.667
Molar Refractivity: 78.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.75
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.75
Polar Surface Area: 103 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 61.6±3.0 dyne/cm
Molar Volume: 209.8±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-011  (Modified Grain method)
    Subcooled liquid VP: 2.84E-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):  51.39
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.465E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -8.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5367
   Biowin2 (Non-Linear Model)     :   0.1328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2880  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2129  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1908
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0406
 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):  3.79E-007 Pa (2.84E-009 mm Hg)
  Log Koa (Koawin est  ): 10.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92 
       Octanol/air (Koa) model:  0.00973 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.438 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8233 E-12 cm3/molecule-sec
      Half-Life =     0.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.171 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1138
      Log Koc:  3.056 

 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 = 1.291 (BCF = 19.55)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.423E+006  hours   (1.843E+005 days)
    Half-Life from Model Lake : 4.826E+007  hours   (2.011E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.208           10.3         1000       
   Water     18.4            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.178           8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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