ChemSpider 2D Image | 5-{[2,5-Dimethyl-1-(3-pyridinyl)-1H-pyrrol-3-yl]methylene}-1,3-dimethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione | C18H18N4O2S

5-{[2,5-Dimethyl-1-(3-pyridinyl)-1H-pyrrol-3-yl]methylene}-1,3-dimethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione

  • Molecular FormulaC18H18N4O2S
  • Average mass354.426 Da
  • Monoisotopic mass354.115051 Da
  • ChemSpider ID1106510

More details:

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

4,6(1H,5H)-Pyrimidinedione, 5-[[2,5-dimethyl-1-(3-pyridinyl)-1H-pyrrol-3-yl]methylene]dihydro-1,3-dimethyl-2-thioxo- [ACD/Index Name]
5-{[2,5-Dimethyl-1-(3-pyridinyl)-1H-pyrrol-3-yl]methylen}-1,3-dimethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]
5-{[2,5-Dimethyl-1-(3-pyridinyl)-1H-pyrrol-3-yl]methylene}-1,3-dimethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [ACD/IUPAC Name]
5-{[2,5-Diméthyl-1-(3-pyridinyl)-1H-pyrrol-3-yl]méthylène}-1,3-diméthyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [French] [ACD/IUPAC Name]
5-{[2,5-Dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methylene}-1,3-dimethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
432495-77-7 [RN]
5-(2,5-Dimethyl-1-pyridin-3-yl-1H-pyrrol-3-ylmethylene)-1,3-dimethyl-2-thioxo-dihydro-pyrimidine-4,6-dione
5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
5-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methylidene}-1,3-dimethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
cid_1319898

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

MLS000665354 [DBID]
SMR000270457 [DBID]
ZINC01149040 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 514.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 265.0±32.9 °C
    Index of Refraction: 1.660
    Molar Refractivity: 101.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 6.00
    ACD/KOC (pH 5.5): 125.51
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 6.00
    ACD/KOC (pH 7.4): 125.56
    Polar Surface Area: 91 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 273.6±7.0 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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-013  (Modified Grain method)
    Subcooled liquid VP: 5.58E-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):  32.42
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.071E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -16.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9539
   Biowin2 (Non-Linear Model)     :   0.9466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9436  (months      )
   Biowin4 (Primary Survey Model) :   3.5914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0085
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1120
 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):  7.44E-009 Pa (5.58E-011 mm Hg)
  Log Koa (Koawin est  ): 19.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  403 
       Octanol/air (Koa) model:  4.3E+006 
   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 = 242.0325 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  8701
      Log Koc:  3.940 

 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 = 1.333 (BCF = 21.51)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.807E+015  hours   (7.529E+013 days)
    Half-Life from Model Lake : 1.971E+016  hours   (8.213E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       9.63e-008       0.981        1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

    Click to predict properties on the Chemicalize site


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