ChemSpider 2D Image | 2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one | C16H14N2O4S2

2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC16H14N2O4S2
  • Average mass362.423 Da
  • Monoisotopic mass362.039490 Da
  • ChemSpider ID1419247

More details:

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

2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
2-{[2-(3,4-Dihydroxyphényl)-2-oxoéthyl]sulfanyl}-5,6-diméthylthiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
ethanone, 1-(3,4-dihydroxyphenyl)-2-[(4-hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)thio]-
Thieno[2,3-d]pyrimidin-4(3H)-one, 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]thio]-5,6-dimethyl- [ACD/Index Name]
1-(3,4-dihydroxyphenyl)-2-({4-hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}sulfanyl)ethan-1-one
1-(3,4-Dihydroxy-phenyl)-2-(4-hydroxy-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-ylsulfanyl)-ethanone
1-(3,4-dihydroxyphenyl)-2-(4-hydroxy-5,6-dimethylthiopheno[2,3-d]pyrimidin-2-ylthio)ethan-1-one
1-(3,4-dihydroxyphenyl)-2-[(4-hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]ethanone
1-(3,4-dihydroxyphenyl)-2-[(4-hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)thio]ethanone

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

A2796/0118142 [DBID]
ChemDiv3_002909 [DBID]
EU-0076887 [DBID]
ZINC02182324 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.745
Molar Refractivity: 93.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.84
ACD/KOC (pH 5.5): 476.41
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 21.46
ACD/KOC (pH 7.4): 263.22
Polar Surface Area: 153 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 64.8±7.0 dyne/cm
Molar Volume: 230.4±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-018  (Modified Grain method)
    Subcooled liquid VP: 4.45E-015 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):  87.94
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.597E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -21.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1329
   Biowin2 (Non-Linear Model)     :   0.9557
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2846  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1638
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9661
 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):  5.93E-013 Pa (4.45E-015 mm Hg)
  Log Koa (Koawin est  ): 24.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06E+006 
       Octanol/air (Koa) model:  9.08E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.6324 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.486 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.24E+004
      Log Koc:  4.093 

 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 = 0.581 (BCF = 3.812)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.996E+020  hours   (1.248E+019 days)
    Half-Life from Model Lake : 3.269E+021  hours   (1.362E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       1.27e-008       4.97         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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