ChemSpider 2D Image | 3-Benzyl-2-mercapto-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one | C15H14N2OS2

3-Benzyl-2-mercapto-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

  • Molecular FormulaC15H14N2OS2
  • Average mass302.414 Da
  • Monoisotopic mass302.054749 Da
  • ChemSpider ID610132

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

3-Benzyl-2-mercapto-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
3-Benzyl-2-mercapto-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one
3-benzyl-5,6-dimethyl-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one
3-Benzyl-5,6-dimethyl-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
3-Benzyl-5,6-dimethyl-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
3-Benzyl-5,6-diméthyl-2-thioxo-2,3-dihydrothiéno[2,3-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
59898-63-4 [RN]
Thieno[2,3-d]pyrimidin-4(1H)-one, 2,3-dihydro-5,6-dimethyl-3-(phenylmethyl)-2-thioxo- [ACD/Index Name]
thieno[2,3-d]pyrimidin-4(3H)-one, 2-mercapto-5,6-dimethyl-3-(phenylmethyl)-
3-benzyl-5,6-dimethyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/40862806 [DBID]
ZINC00079593 [DBID]
ZINC02768959 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 491.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 250.9±31.5 °C
    Index of Refraction: 1.711
    Molar Refractivity: 85.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 403.58
    ACD/KOC (pH 5.5): 2552.28
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 403.53
    ACD/KOC (pH 7.4): 2551.94
    Polar Surface Area: 93 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 70.9±5.0 dyne/cm
    Molar Volume: 218.6±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-010  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  10.33
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.931E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -6.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1520
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4445  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8272  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0519
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7251
 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):  1.93E-006 Pa (1.45E-008 mm Hg)
  Log Koa (Koawin est  ): 10.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55 
       Octanol/air (Koa) model:  0.00543 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.7815 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2387
      Log Koc:  3.378 

 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 = 2.060 (BCF = 114.8)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.424E+005  hours   (1.01E+004 days)
    Half-Life from Model Lake : 2.645E+006  hours   (1.102E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.039           0.942        1000       
   Water     17.5            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  1.53            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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