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Search term: RQTQZVFHWWTISL (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 6-(4-Pyridinyl)-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone | C9H7N3OS

6-(4-Pyridinyl)-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone

  • Molecular FormulaC9H7N3OS
  • Average mass205.236 Da
  • Monoisotopic mass205.030975 Da
  • ChemSpider ID2272276

More details:

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

4(1H)-Pyrimidinone, 2,3-dihydro-6-(4-pyridinyl)-2-thioxo- [ACD/Index Name]
6-(4-Pyridinyl)-2-thioxo-2,3-dihydro-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-(4-Pyridinyl)-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone [ACD/IUPAC Name]
6-(4-Pyridinyl)-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
6-(pyridin-4-yl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
2-Mercapto-6-(4-pyridyl)-4-pyrimidol
37039-71-7 [RN]
6-(pyridin-4-yl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
6-pyridin-4-yl-2-sulfanylidene-1H-pyrimidin-4-one
6-Pyridin-4-yl-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one
More...

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

AIDS019728 [DBID]
AIDS-019728 [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: 0.43
    ACD/LogD (pH 5.5): -0.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.28
    ACD/LogD (pH 7.4): -0.39
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.50
    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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-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):  1932
       log Kow used: 0.02 (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 :   2.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.156E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -12.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.026
      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  ): 12.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0613 
       Octanol/air (Koa) model:  0.261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.689 
       Mackay model           :  0.831 
       Octanol/air (Koa) model:  0.954 

 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: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.48E+010  hours   (1.45E+009 days)
    Half-Life from Model Lake : 3.797E+011  hours   (1.582E+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       1.37e-006       2.41         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

    Click to predict properties on the Chemicalize site


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