ChemSpider 2D Image | 2-(Methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one | C11H12N2OS2

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

  • Molecular FormulaC11H12N2OS2
  • Average mass252.356 Da
  • Monoisotopic mass252.039108 Da
  • ChemSpider ID649333

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-(methylthio)- [ACD/Index Name]
2-(Methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
2-(Methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
2-(Méthylsulfanyl)-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
2-(methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
2-(methylthio)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
2-methylsulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
2-Methylsulfanyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one
2-Methylsulfanyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-ol
2-methylthio-3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01530072 [DBID]
BIM-0017232.P001 [DBID]
CBMicro_017184 [DBID]
MLS000109011 [DBID]
SMR000104958 [DBID]
ZINC00182254 [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: 1.800
    Molar Refractivity: 68.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 79.25
    ACD/KOC (pH 5.5): 796.00
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 78.89
    ACD/KOC (pH 7.4): 792.42
    Polar Surface Area: 95 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 64.9±7.0 dyne/cm
    Molar Volume: 159.0±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-010  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  14.57
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1436.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.826E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -10.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9469
   Biowin2 (Non-Linear Model)     :   0.9634
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4376  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0165
   Biowin6 (MITI Non-Linear Model):   0.0258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2950
 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):  1.89E-006 Pa (1.42E-008 mm Hg)
  Log Koa (Koawin est  ): 13.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58 
       Octanol/air (Koa) model:  16.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.9404 E-12 cm3/molecule-sec
      Half-Life =     0.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.287 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2770
      Log Koc:  3.442 

 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 = 2.183 (BCF = 152.3)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.65E+008  hours   (1.938E+007 days)
    Half-Life from Model Lake : 5.073E+009  hours   (2.114E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.00132         8.57         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.44            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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