ChemSpider 2D Image | 5-(3-pyridylmethylidene)-2-thioxoimidazolidin-4-one | C9H7N3OS

5-(3-pyridylmethylidene)-2-thioxoimidazolidin-4-one

  • Molecular FormulaC9H7N3OS
  • Average mass205.236 Da
  • Monoisotopic mass205.030975 Da
  • ChemSpider ID598842
  • Double-bond stereo - Double-bond stereo


More details:






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

(5Z)-5-(3-Pyridinylmethylen)-2-thioxo-4-imidazolidinon [German] [ACD/IUPAC Name]
(5Z)-5-(3-Pyridinylmethylene)-2-thioxo-4-imidazolidinone [ACD/IUPAC Name]
(5Z)-5-(3-Pyridinylméthylène)-2-thioxo-4-imidazolidinone [French] [ACD/IUPAC Name]
(5Z)-5-(Pyridin-3-ylmethylene)-2-thioxoimidazolidin-4-one
4-Imidazolidinone, 5-(3-pyridinylmethylene)-2-thioxo-, (5Z)- [ACD/Index Name]
5-(3-pyridylmethylidene)-2-thioxoimidazolidin-4-one
(5Z)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
(5Z)-5-[(PYRIDIN-3-YL)METHYLIDENE]-2-SULFANYLIDENEIMIDAZOLIDIN-4-ONE
708263-34-7 [RN]

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

SDCCGMLS-0064711.P001 [DBID]
ZINC00055119 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.712
    Molar Refractivity: 55.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.02
    ACD/LogD (pH 5.5): 0.51
    ACD/BCF (pH 5.5): 1.43
    ACD/KOC (pH 5.5): 44.85
    ACD/LogD (pH 7.4): 0.46
    ACD/BCF (pH 7.4): 1.28
    ACD/KOC (pH 7.4): 40.03
    Polar Surface Area: 86 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 80.3±5.0 dyne/cm
    Molar Volume: 141.0±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) =  0.77
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  455.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  191.62  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.57E-009  (Modified Grain method)
        Subcooled liquid VP: 3.67E-007 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):  9027
           log Kow used: 0.77 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  46212 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.81E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.965E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.77  (KowWin est)
      Log Kaw used:  -10.706  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.476
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9156
       Biowin2 (Non-Linear Model)     :   0.9789
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4230  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.9438  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3604
       Biowin6 (MITI Non-Linear Model):   0.1710
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1138
     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):  4.89E-005 Pa (3.67E-007 mm Hg)
      Log Koa (Koawin est  ): 11.476
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0613 
           Octanol/air (Koa) model:  0.0735 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.689 
           Mackay model           :  0.831 
           Octanol/air (Koa) model:  0.855 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  87.0969 E-12 cm3/molecule-sec
          Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.474 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
          Half-Life =     0.546 Days (at 7E11 mol/cm3)
          Half-Life =     13.097 Hrs
       Fraction sorbed to airborne particulates (phi): 0.76 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  151
          Log Koc:  2.179 
    
     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: 0.77 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.744E+009  hours   (7.266E+007 days)
        Half-Life from Model Lake : 1.902E+010  hours   (7.926E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  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       2.62e-005       2.41         1000       
       Water     42.8            900          1000       
       Soil      57.1            1.8e+003     1000       
       Sediment  0.0869          8.1e+003     0          
         Persistence Time: 1.02e+003 hr
    
    
    
    
                        

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