ChemSpider 2D Image | 3-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)-2,5-pyrrolidinedione | C13H12N4O2S2

3-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)-2,5-pyrrolidinedione

  • Molecular FormulaC13H12N4O2S2
  • Average mass320.390 Da
  • Monoisotopic mass320.040161 Da
  • ChemSpider ID2194253

More details:

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

2,5-Pyrrolidinedione, 3-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-1-(4-methylphenyl)- [ACD/Index Name]
3-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-méthylphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
3-(5-amino(1,3,4-thiadiazol-2-ylthio))-1-(4-methylphenyl)azolidine-2,5-dione
3-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-1-p-tolyl-pyrrolidine-2,5-dione
3-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-1-(4-methylphenyl)-2,5-pyrrolidinedione
3-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-1-(4-methylphenyl)pyrrolidine-2,5-dione
433948-75-5 [RN]

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

BAS 04085476 [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: 668.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.2±3.0 kJ/mol
    Flash Point: 357.9±34.3 °C
    Index of Refraction: 1.722
    Molar Refractivity: 82.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.15
    ACD/LogD (pH 5.5): 0.69
    ACD/BCF (pH 5.5): 1.97
    ACD/KOC (pH 5.5): 56.60
    ACD/LogD (pH 7.4): 0.69
    ACD/BCF (pH 7.4): 1.97
    ACD/KOC (pH 7.4): 56.62
    Polar Surface Area: 143 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 89.6±5.0 dyne/cm
    Molar Volume: 207.2±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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-013  (Modified Grain method)
    Subcooled liquid VP: 8.96E-011 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):  389
       log Kow used: 0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  494.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.785E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -14.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4159
   Biowin2 (Non-Linear Model)     :   0.0536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2086  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2922
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2758
 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):  1.19E-008 Pa (8.96E-011 mm Hg)
  Log Koa (Koawin est  ): 14.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  251 
       Octanol/air (Koa) model:  230 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1324 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.782 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    :  396.6
      Log Koc:  2.598 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.338E+013  hours   (1.391E+012 days)
    Half-Life from Model Lake : 3.641E+014  hours   (1.517E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.6e-006        5.57         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 983 hr

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