ChemSpider 2D Image | 2,5-Pyrrolidinedione, 1-(4-methoxyphenyl)-3-(4H-1,2,4-triazol-3-ylthio)- | C13H12N4O3S

2,5-Pyrrolidinedione, 1-(4-methoxyphenyl)-3-(4H-1,2,4-triazol-3-ylthio)-

  • Molecular FormulaC13H12N4O3S
  • Average mass304.324 Da
  • Monoisotopic mass304.063019 Da
  • ChemSpider ID2378928

More details:

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

1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-3-ylsulfanyl)pyrrolidine-2,5-dione
1-(4-Methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(4-methoxyphenyl)-3-(4H-1,2,4-triazol-3-ylsulfanyl)pyrrolidine-2,5-dione
2,5-Pyrrolidinedione, 1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylthio)- [ACD/Index Name]
2,5-Pyrrolidinedione, 1-(4-methoxyphenyl)-3-(4H-1,2,4-triazol-3-ylthio)-
(3R)-1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
1-(4-Methoxy-phenyl)-3-(4H-[1,2,4]triazol-3-ylsulfanyl)-pyrrolidine-2,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01095031 [DBID]
EU-0008554 [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: 680.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.9±3.0 kJ/mol
    Flash Point: 365.5±34.3 °C
    Index of Refraction: 1.685
    Molar Refractivity: 75.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.03
    ACD/LogD (pH 5.5): 0.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 28.05
    ACD/LogD (pH 7.4): 0.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 27.22
    Polar Surface Area: 113 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 84.9±5.0 dyne/cm
    Molar Volume: 199.7±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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-012  (Modified Grain method)
    Subcooled liquid VP: 4.7E-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):  995.6
       log Kow used: -0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2488.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.803E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -12.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7346
   Biowin2 (Non-Linear Model)     :   0.7182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4685  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4858  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0757
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3768
 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):  6.27E-008 Pa (4.7E-010 mm Hg)
  Log Koa (Koawin est  ): 12.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.9 
       Octanol/air (Koa) model:  0.659 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7990 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.999 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    :  993
      Log Koc:  2.997 

 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: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.187E+011  hours   (9.113E+009 days)
    Half-Life from Model Lake : 2.386E+012  hours   (9.941E+010 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       0.000202        6            1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

    Click to predict properties on the Chemicalize site


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