ChemSpider 2D Image | thieno[2,3-d]pyrimidin-4(3H)-one, 2-mercapto-6-methyl-3-pentyl- | C12H16N2OS2

thieno[2,3-d]pyrimidin-4(3H)-one, 2-mercapto-6-methyl-3-pentyl-

  • Molecular FormulaC12H16N2OS2
  • Average mass268.398 Da
  • Monoisotopic mass268.070404 Da
  • ChemSpider ID3703368

More details:

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

6-Methyl-3-pentyl-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
6-Methyl-3-pentyl-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
6-Méthyl-3-pentyl-2-thioxo-2,3-dihydrothiéno[2,3-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4(1H)-one, 2,3-dihydro-6-methyl-3-pentyl-2-thioxo- [ACD/Index Name]
thieno[2,3-d]pyrimidin-4(3H)-one, 2-mercapto-6-methyl-3-pentyl-
2-Mercapto-6-methyl-3-pentyl-3H-thieno[2,3-d]pyrimidin-4-one
2-mercapto-6-methyl-3-pentylthieno[2,3-d]pyrimidin-4(3H)-one
6-methyl-3-pentyl-2-sulfanyl-3-hydrothiopheno[2,3-d]pyrimidin-4-one
6-methyl-3-pentyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
6-methyl-3-pentyl-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 406.9±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 199.9±29.3 °C
    Index of Refraction: 1.635
    Molar Refractivity: 74.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 467.56
    ACD/KOC (pH 5.5): 2835.79
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 467.49
    ACD/KOC (pH 7.4): 2835.39
    Polar Surface Area: 93 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 61.0±5.0 dyne/cm
    Molar Volume: 208.4±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-009  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  28.71
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.707 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.785E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -5.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1485
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7960  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1404  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3716
   Biowin6 (MITI Non-Linear Model):   0.1590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7461
 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):  3.19E-005 Pa (2.39E-007 mm Hg)
  Log Koa (Koawin est  ): 8.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0941 
       Octanol/air (Koa) model:  0.000114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.773 
       Mackay model           :  0.883 
       Octanol/air (Koa) model:  0.00902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.1884 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.705 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  371.2
      Log Koc:  2.570 

 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 = 1.836 (BCF = 68.57)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9314  hours   (388.1 days)
    Half-Life from Model Lake : 1.017E+005  hours   (4239 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.124           1.32         1000       
   Water     24.3            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.708           3.24e+003    0          
     Persistence Time: 477 hr

    Click to predict properties on the Chemicalize site


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