ChemSpider 2D Image | 6-ethyl-2-mercapto-3-propylthieno[2,3-d]pyrimidin-4(3H)-one | C11H14N2OS2

6-ethyl-2-mercapto-3-propylthieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC11H14N2OS2
  • Average mass254.372 Da
  • Monoisotopic mass254.054749 Da
  • ChemSpider ID1572455

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

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

ZINC02635302 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 392.9±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 191.4±28.4 °C
    Index of Refraction: 1.650
    Molar Refractivity: 70.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 92.07
    ACD/KOC (pH 5.5): 886.18
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 92.06
    ACD/KOC (pH 7.4): 886.09
    Polar Surface Area: 93 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 63.6±5.0 dyne/cm
    Molar Volume: 192.0±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.75E-009  (Modified Grain method)
    Subcooled liquid VP: 4.65E-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):  90.42
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.239E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -5.498  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0467
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8916  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3639
   Biowin6 (MITI Non-Linear Model):   0.1558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4544
 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):  6.2E-005 Pa (4.65E-007 mm Hg)
  Log Koa (Koawin est  ): 8.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0484 
       Octanol/air (Koa) model:  4.88E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.636 
       Mackay model           :  0.795 
       Octanol/air (Koa) model:  0.00389 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.3275 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.712 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): 0.715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  210.8
      Log Koc:  2.324 

 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 = 1.458 (BCF = 28.71)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  7.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.202E+004  hours   (500.8 days)
    Half-Life from Model Lake : 1.313E+005  hours   (5469 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.0585          1.33         1000       
   Water     20.1            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.297           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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