ChemSpider 2D Image | 6-Ethyl-2-mercapto-3-phenyl-3H-thieno[2,3-d]pyrimidin-4-one | C14H12N2OS2

6-Ethyl-2-mercapto-3-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

  • Molecular FormulaC14H12N2OS2
  • Average mass288.388 Da
  • Monoisotopic mass288.039093 Da
  • ChemSpider ID1815071

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

6-Ethyl-2-mercapto-3-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
6-Ethyl-3-phenyl-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
6-Ethyl-3-phenyl-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
6-Éthyl-3-phényl-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-phenyl-2-thioxo- [ACD/Index Name]
330449-38-2 [RN]
6-ethyl-3-phenyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
6-ethyl-3-phenyl-2-sulfanyl-3-hydrothiopheno[2,3-d]pyrimidin-4-one
6-ethyl-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
6-ethyl-3-phenyl-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000565082 [DBID]
SMR000152322 [DBID]
ZINC03316235 [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: 454.3±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 228.6±29.3 °C
Index of Refraction: 1.729
Molar Refractivity: 80.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 268.75
ACD/KOC (pH 5.5): 1907.80
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 268.69
ACD/KOC (pH 7.4): 1907.41
Polar Surface Area: 93 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 74.6±5.0 dyne/cm
Molar Volume: 202.8±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-010  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  24.91
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4671 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]:  4.143E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -5.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1586
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4755  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8474  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2046
   Biowin6 (MITI Non-Linear Model):   0.0497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6857
 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):  3.6E-006 Pa (2.7E-008 mm Hg)
  Log Koa (Koawin est  ): 8.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  9.91E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.00786 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.7178 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.747 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): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  306.9
      Log Koc:  2.487 

 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 = 1.789 (BCF = 61.48)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9655  hours   (402.3 days)
    Half-Life from Model Lake : 1.055E+005  hours   (4394 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.0581          1.4          1000       
   Water     18.2            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.701           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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