ChemSpider 2D Image | 5-(2-Thienylmethylene)-2,4,6(1H,3H,5H)-pyrimidinetrione | C9H6N2O3S

5-(2-Thienylmethylene)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC9H6N2O3S
  • Average mass222.221 Da
  • Monoisotopic mass222.009918 Da
  • ChemSpider ID230432

More details:






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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-thienylmethylene)- [ACD/Index Name]
5-(2-Thienylmethylen)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-(2-Thienylmethylene)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-(2-Thiénylméthylène)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-(2-Thienylmethylene)pyrimidine-2,4,6(1H,3H,5H)-trione
5-(2-thienylmethylidene)hexahydropyrimidine-2,4,6-trione
18015-04-8 [RN]
1810-57-7 [RN]
5-(2-thienylmethylene)-1,3-dihydropyrimidine-2,4,6-trione
5-(thiophen-2-ylmethylene)pyrimidine-2,4,6(1H,3H,5H)-trione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CDS1_000290 [DBID]
DivK1c_001330 [DBID]
Maybridge1_002578 [DBID]
NCIOpen2_006296 [DBID]
NSC95861 [DBID]
SDCCGMLS-0064794.P001 [DBID]
ZINC02859852 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.675
    Molar Refractivity: 54.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.95
    ACD/LogD (pH 5.5): 0.43
    ACD/BCF (pH 5.5): 1.25
    ACD/KOC (pH 5.5): 40.29
    ACD/LogD (pH 7.4): -0.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.12
    Polar Surface Area: 104 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 66.7±3.0 dyne/cm
    Molar Volume: 145.3±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) =  0.61
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  573.95  (Adapted Stein & Brown method)
        Melting Pt (deg C):  247.14  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.36E-012  (Modified Grain method)
        Subcooled liquid VP: 3.51E-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):  1.006e+004
           log Kow used: 0.61 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8934.1 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.38E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.953E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.61  (KowWin est)
      Log Kaw used:  -13.416  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.026
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6418
       Biowin2 (Non-Linear Model)     :   0.4634
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7081  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5271  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0819
       Biowin6 (MITI Non-Linear Model):   0.0293
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4763
     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):  4.68E-008 Pa (3.51E-010 mm Hg)
      Log Koa (Koawin est  ): 14.026
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  64.1 
           Octanol/air (Koa) model:  26.1 
       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 =  21.6049 E-12 cm3/molecule-sec
          Half-Life =     0.495 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.941 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): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  77.35
          Log Koc:  1.888 
    
     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: 0.61 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.305E+011  hours   (3.877E+010 days)
        Half-Life from Model Lake : 1.015E+013  hours   (4.229E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       5.34e-005       6.23         1000       
       Water     43.8            900          1000       
       Soil      56.1            1.8e+003     1000       
       Sediment  0.0875          8.1e+003     0          
         Persistence Time: 1.01e+003 hr
    
    
    
    
                        

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