ChemSpider 2D Image | 1-acetyl-3-(1,1-dioxidotetrahydrothien-3-yl)-1,2,3,4,5,6,7,8-octahydro[1]benzothieno[2,3-d]pyrimidine | C16H22N2O3S2

1-acetyl-3-(1,1-dioxidotetrahydrothien-3-yl)-1,2,3,4,5,6,7,8-octahydro[1]benzothieno[2,3-d]pyrimidine

  • Molecular FormulaC16H22N2O3S2
  • Average mass354.487 Da
  • Monoisotopic mass354.107178 Da
  • ChemSpider ID2491059

More details:

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

1-[3-(1,1-Dioxidotetrahydro-3-thiophenyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]ethanon [German] [ACD/IUPAC Name]
1-[3-(1,1-Dioxidotetrahydro-3-thiophenyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]ethanone [ACD/IUPAC Name]
1-[3-(1,1-Dioxidotetrahydrothiophen-3-yl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]ethanone
1-[3-(1,1-Dioxydotétrahydro-3-thiophényl)-3,4,5,6,7,8-hexahydro[1]benzothiéno[2,3-d]pyrimidin-1(2H)-yl]éthanone [French] [ACD/IUPAC Name]
1-acetyl-3-(1,1-dioxidotetrahydrothien-3-yl)-1,2,3,4,5,6,7,8-octahydro[1]benzothieno[2,3-d]pyrimidine
Ethanone, 1-[3,4,5,6,7,8-hexahydro-3-(tetrahydro-1,1-dioxido-3-thienyl)[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]- [ACD/Index Name]
1-(3-(1,1-dioxidotetrahydrothiophen-3-yl)-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-1(2h)-yl)ethan-1-one
1-(3-(1,1-dioxidotetrahydrothiophen-3-yl)-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-1(2H)-yl)ethanone
1-[3-(1,1-dioxothiolan-3-yl)-2,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]ethanone
1-[3-[(3R)-1,1-dioxothiolan-3-yl]-2,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41980871 [DBID]
ChemDiv3_007329 [DBID]
MLS000043724 [DBID]
SMR000020736 [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: 677.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.4±3.0 kJ/mol
    Flash Point: 363.4±31.5 °C
    Index of Refraction: 1.633
    Molar Refractivity: 91.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 11.88
    ACD/KOC (pH 5.5): 204.49
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 11.92
    ACD/KOC (pH 7.4): 205.10
    Polar Surface Area: 94 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 60.5±3.0 dyne/cm
    Molar Volume: 254.9±3.0 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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-010  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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):  1414
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.079E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -10.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6930
   Biowin2 (Non-Linear Model)     :   0.4007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9571  (months      )
   Biowin4 (Primary Survey Model) :   3.1167  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3365
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8178
 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):  4.19E-006 Pa (3.14E-008 mm Hg)
  Log Koa (Koawin est  ): 11.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.717 
       Octanol/air (Koa) model:  0.128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 345.3688 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.298 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2308
      Log Koc:  3.363 

 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: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.481E+009  hours   (1.867E+008 days)
    Half-Life from Model Lake : 4.888E+010  hours   (2.037E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00011         0.743        1000       
   Water     46              1.44e+003    1000       
   Soil      53.9            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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