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Search term: MF = 'C_{10}H_{8}N_{4}S_{2}'
ChemSpider 2D Image | 4-[(1-Methyl-1H-imidazol-2-yl)sulfanyl]thieno[2,3-d]pyrimidine | C10H8N4S2

4-[(1-Methyl-1H-imidazol-2-yl)sulfanyl]thieno[2,3-d]pyrimidine

  • Molecular FormulaC10H8N4S2
  • Average mass248.327 Da
  • Monoisotopic mass248.019043 Da
  • ChemSpider ID3177312

More details:

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

4-[(1-Methyl-1H-imidazol-2-yl)sulfanyl]thieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-[(1-Methyl-1H-imidazol-2-yl)sulfanyl]thieno[2,3-d]pyrimidine [ACD/IUPAC Name]
4-[(1-Méthyl-1H-imidazol-2-yl)sulfanyl]thiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidine, 4-[(1-methyl-1H-imidazol-2-yl)thio]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 482.8±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 245.8±29.6 °C
Index of Refraction: 1.810
Molar Refractivity: 69.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.03
ACD/KOC (pH 5.5): 275.29
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.14
ACD/KOC (pH 7.4): 277.05
Polar Surface Area: 97 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 66.9±7.0 dyne/cm
Molar Volume: 161.1±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-008  (Modified Grain method)
    Subcooled liquid VP: 8.76E-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):  639.8
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7996.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.652E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -7.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6293
   Biowin2 (Non-Linear Model)     :   0.3734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6504  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0149
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2794
 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):  0.000117 Pa (8.76E-007 mm Hg)
  Log Koa (Koawin est  ): 9.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0257 
       Octanol/air (Koa) model:  0.000815 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.481 
       Mackay model           :  0.673 
       Octanol/air (Koa) model:  0.0612 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 393.5470 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.568 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.577 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  731
      Log Koc:  2.864 

 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 = 0.722 (BCF = 5.273)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.767E+006  hours   (7.364E+004 days)
    Half-Life from Model Lake : 1.928E+007  hours   (8.034E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.00913         0.652        1000       
   Water     27.6            900          1000       
   Soil      72.3            1.8e+003     1000       
   Sediment  0.0908          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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