ChemSpider 2D Image | 2-({6-ethyl-4-oxo-3-phenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}sulfanyl)acetic acid | C16H14N2O3S2

2-({6-ethyl-4-oxo-3-phenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}sulfanyl)acetic acid

  • Molecular FormulaC16H14N2O3S2
  • Average mass346.424 Da
  • Monoisotopic mass346.044586 Da
  • ChemSpider ID835378

More details:

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

[(6-Ethyl-4-oxo-3-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid [ACD/IUPAC Name]
[(6-Ethyl-4-oxo-3-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]essigsäure [German] [ACD/IUPAC Name]
2-({6-ethyl-4-oxo-3-phenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}sulfanyl)acetic acid
406199-75-5 [RN]
Acetic acid, 2-[(6-ethyl-3,4-dihydro-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)thio]- [ACD/Index Name]
Acide [(6-éthyl-4-oxo-3-phényl-3,4-dihydrothiéno[2,3-d]pyrimidin-2-yl)sulfanyl]acétique [French] [ACD/IUPAC Name]
(6-Ethyl-4-oxo-3-phenyl-3,4-dihydro-thieno[2,3- d]pyrimidin-2-ylsulfanyl)-acetic acid
(6-ETHYL-4-OXO-3-PHENYL-3,4-DIHYDRO-THIENO[2,3-D]PYRIMIDIN-2-YLSULFANYL)-ACETIC ACID
[(6-ethyl-4-oxo-3-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio]acetic acid
2-((6-Ethyl-4-oxo-3-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio)acetic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 570.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 299.1±32.9 °C
Index of Refraction: 1.708
Molar Refractivity: 93.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.85
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 60.6±7.0 dyne/cm
Molar Volume: 240.1±7.0 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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-011  (Modified Grain method)
    Subcooled liquid VP: 2.12E-009 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):  36.54
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  403.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.522E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -12.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9936
   Biowin2 (Non-Linear Model)     :   0.9617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7660  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9438  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1359
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0949
 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):  2.83E-007 Pa (2.12E-009 mm Hg)
  Log Koa (Koawin est  ): 14.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.6 
       Octanol/air (Koa) model:  222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.4017 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.103 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  696.6
      Log Koc:  2.843 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.235E+010  hours   (3.848E+009 days)
    Half-Life from Model Lake : 1.007E+012  hours   (4.198E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.000137        2            1000       
   Water     18              360          1000       
   Soil      81.8            720          1000       
   Sediment  0.158           3.24e+003    0          
     Persistence Time: 760 hr

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