ChemSpider 2D Image | 4-Methoxy-5-nitro-6-(2-pyridinylsulfanyl)pyrimidine | C10H8N4O3S

4-Methoxy-5-nitro-6-(2-pyridinylsulfanyl)pyrimidine

  • Molecular FormulaC10H8N4O3S
  • Average mass264.260 Da
  • Monoisotopic mass264.031708 Da
  • ChemSpider ID797440

More details:

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

4-Methoxy-5-nitro-6-(2-pyridinylsulfanyl)pyrimidin [German] [ACD/IUPAC Name]
4-Methoxy-5-nitro-6-(2-pyridinylsulfanyl)pyrimidine [ACD/IUPAC Name]
4-Méthoxy-5-nitro-6-(2-pyridinylsulfanyl)pyrimidine [French] [ACD/IUPAC Name]
4-Methoxy-5-nitro-6-(pyridin-2-ylsulfanyl)pyrimidine
Pyrimidine, 4-methoxy-5-nitro-6-(2-pyridinylthio)- [ACD/Index Name]
369610-39-9 [RN]
4-Methoxy-5-nitro-6-(pyridin-2-ylsulfanyl)-pyrimidine
4-methoxy-5-nitro-6-pyridin-2-ylsulfanylpyrimidine
c10h8n4o3s

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

ZINC00497094 [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: 460.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 232.0±28.7 °C
    Index of Refraction: 1.659
    Molar Refractivity: 65.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 1.94
    ACD/BCF (pH 5.5): 17.51
    ACD/KOC (pH 5.5): 270.15
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 17.51
    ACD/KOC (pH 7.4): 270.15
    Polar Surface Area: 119 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 81.7±5.0 dyne/cm
    Molar Volume: 177.0±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-007  (Modified Grain method)
    Subcooled liquid VP: 8.52E-006 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):  508.5
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1437.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.072E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -8.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2940
   Biowin2 (Non-Linear Model)     :   0.0665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1733  (months      )
   Biowin4 (Primary Survey Model) :   3.4165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0584
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8844
 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):  0.00114 Pa (8.52E-006 mm Hg)
  Log Koa (Koawin est  ): 9.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00264 
       Octanol/air (Koa) model:  0.0021 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0871 
       Mackay model           :  0.174 
       Octanol/air (Koa) model:  0.144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2257 E-12 cm3/molecule-sec
      Half-Life =     3.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1047
      Log Koc:  3.020 

 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 = 0.380 (BCF = 2.399)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.327E+007  hours   (5.531E+005 days)
    Half-Life from Model Lake : 1.448E+008  hours   (6.034E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000763        79.6         1000       
   Water     36.7            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.44e+003 hr

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