ChemSpider 2D Image | 5,6-Dimethyl-2-(methylsulfanyl)thieno[2,3-d]pyrimidin-4(3H)-one | C9H10N2OS2

5,6-Dimethyl-2-(methylsulfanyl)thieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC9H10N2OS2
  • Average mass226.318 Da
  • Monoisotopic mass226.023453 Da
  • ChemSpider ID788247

More details:

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

5,6-Dimethyl-2-(methylsulfanyl)thieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
5,6-Dimethyl-2-(methylsulfanyl)thieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
5,6-Diméthyl-2-(méthylsulfanyl)thiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4(3H)-one, 5,6-dimethyl-2-(methylthio)- [ACD/Index Name]
2-methylthio-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
5,6-dimethyl-2-(methylsulfanyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
5,6-dimethyl-2-(methylthio)thieno[2,3-d]pyrimidin-4(3H)-one
5,6-dimethyl-2-methylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
5,6-dimethyl-2-methylthio-3-hydrothiopheno[2,3-d]pyrimidin-4-one
53074-16-1 [RN]
More...

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

AI-060/31465003 [DBID]
ZINC00480043 [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: 1.725
    Molar Refractivity: 60.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 21.65
    ACD/KOC (pH 5.5): 314.45
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.55
    ACD/KOC (pH 7.4): 313.01
    Polar Surface Area: 95 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 52.8±7.0 dyne/cm
    Molar Volume: 153.5±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-009  (Modified Grain method)
    Subcooled liquid VP: 7.96E-008 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):  111.9
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6177.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.714E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -9.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9593
   Biowin2 (Non-Linear Model)     :   0.9744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2488
   Biowin6 (MITI Non-Linear Model):   0.0767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5549
 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):  1.06E-005 Pa (7.96E-008 mm Hg)
  Log Koa (Koawin est  ): 12.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.283 
       Octanol/air (Koa) model:  1.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.911 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0342 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.930 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  667.9
      Log Koc:  2.825 

 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 = 1.513 (BCF = 32.59)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.414E+008  hours   (1.422E+007 days)
    Half-Life from Model Lake : 3.724E+009  hours   (1.552E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.00032         9.86         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.23            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement