ChemSpider 2D Image | 2-[(2-Hydroxyethyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one | C12H14N2O2S2

2-[(2-Hydroxyethyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC12H14N2O2S2
  • Average mass282.382 Da
  • Monoisotopic mass282.049683 Da
  • ChemSpider ID1542682

More details:

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

[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-[(2-hydroxyethyl)thio]- [ACD/Index Name]
2-[(2-Hydroxyethyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
2-[(2-Hydroxyethyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
2-[(2-Hydroxyéthyl)sulfanyl]-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
121746-06-3 [RN]
2-((2-hydroxyethyl)thio)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one
2-(2-hydroxyethylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
2-(2-Hydroxy-ethylsulfanyl)-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one
2-(2-hydroxyethylthio)-3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-4-one
WYE-176092

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

EU-0070119 [DBID]
IFLab1_001044 [DBID]
ZINC02452131 [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: 1.793
    Molar Refractivity: 73.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.48
    ACD/KOC (pH 5.5): 392.21
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.40
    ACD/KOC (pH 7.4): 391.16
    Polar Surface Area: 115 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 71.1±7.0 dyne/cm
    Molar Volume: 173.3±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-015  (Modified Grain method)
    Subcooled liquid VP: 1.67E-012 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):  66.89
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27288 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.977E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -14.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0913
   Biowin2 (Non-Linear Model)     :   0.9813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5312  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1867
   Biowin6 (MITI Non-Linear Model):   0.0658
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0307
 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):  2.23E-010 Pa (1.67E-012 mm Hg)
  Log Koa (Koawin est  ): 17.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+004 
       Octanol/air (Koa) model:  3.63E+004 
   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 =  42.0013 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  285
      Log Koc:  2.455 

 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 = 0.783 (BCF = 6.068)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  9.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.011E+013  hours   (4.213E+011 days)
    Half-Life from Model Lake : 1.103E+014  hours   (4.596E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.000662        6.11         1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.194           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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