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Search term: C16H16N2O2S2 (Found by molecular formula)
ChemSpider 2D Image | 5-Ethyl-3-(4-hydroxy-2-methyl-phenyl)-2-mercapto-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one | C16H16N2O2S2

5-Ethyl-3-(4-hydroxy-2-methyl-phenyl)-2-mercapto-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

  • Molecular FormulaC16H16N2O2S2
  • Average mass332.440 Da
  • Monoisotopic mass332.065308 Da
  • ChemSpider ID3847227

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5-Ethyl-3-(4-hydroxy-2-methyl-phenyl)-2-mercapto-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
5-Ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
5-Ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
5-Éthyl-3-(4-hydroxy-2-méthylphényl)-6-méthyl-2-thioxo-2,3-dihydrothiéno[2,3-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4(1H)-one, 5-ethyl-2,3-dihydro-3-(4-hydroxy-2-methylphenyl)-6-methyl-2-thioxo- [ACD/Index Name]
thieno[2,3-d]pyrimidin-4(3H)-one, 5-ethyl-3-(4-hydroxy-2-methylphenyl)-2-mercapto-6-methyl-
5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-2-sulfanyl-3-hydrothiopheno[2,3-d]pyrimidin-4-one
5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03886518 [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: 546.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 284.5±32.9 °C
    Index of Refraction: 1.723
    Molar Refractivity: 91.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 389.12
    ACD/KOC (pH 5.5): 2486.42
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 387.14
    ACD/KOC (pH 7.4): 2473.77
    Polar Surface Area: 113 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 78.2±5.0 dyne/cm
    Molar Volume: 231.3±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-013  (Modified Grain method)
    Subcooled liquid VP: 9.18E-011 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):  4.099
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.717E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -9.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1801
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3376  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7501  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1570
   Biowin6 (MITI Non-Linear Model):   0.0247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0102
 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):  1.22E-008 Pa (9.18E-011 mm Hg)
  Log Koa (Koawin est  ): 12.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  245 
       Octanol/air (Koa) model:  2.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.8618 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.571 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1520
      Log Koc:  3.182 

 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 = 2.262 (BCF = 182.7)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.739E+007  hours   (2.391E+006 days)
    Half-Life from Model Lake : 6.261E+008  hours   (2.609E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.0354          0.869        1000       
   Water     17              900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  2.82            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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