ChemSpider 2D Image | 2-{[2-(Diethylamino)ethyl]sulfanyl}-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one | C23H29N3O2S2

2-{[2-(Diethylamino)ethyl]sulfanyl}-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC23H29N3O2S2
  • Average mass443.625 Da
  • Monoisotopic mass443.170105 Da
  • ChemSpider ID1021082

More details:

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

[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 2-[[2-(diethylamino)ethyl]thio]-5,6,7,8-tetrahydro-3-(4-methoxyphenyl)- [ACD/Index Name]
2-{[2-(Diethylamino)ethyl]sulfanyl}-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
2-{[2-(Diethylamino)ethyl]sulfanyl}-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
2-{[2-(Diéthylamino)éthyl]sulfanyl}-3-(4-méthoxyphényl)-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
2-(2-DIETHYLAMINOETHYLSULFANYL)-3-(4-METHOXYPHENYL)-5,6,7,8-TETRAHYDRO-[1]BENZOTHIOLO[2,3-D]PYRIMIDIN-4-ONE
2-[2-(diethylamino)ethylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
2-{[2-(diethylamino)ethyl]thio}-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
332159-78-1 [RN]
AC1LO0JE
AGN-PC-0K22W9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/13095842 [DBID]
BAS 01234369 [DBID]
BIM-0038228.P001 [DBID]
CBMicro_038298 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 621.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 329.9±34.3 °C
    Index of Refraction: 1.655
    Molar Refractivity: 126.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.76
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 2.55
    ACD/KOC (pH 5.5): 9.22
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 22.99
    ACD/KOC (pH 7.4): 83.20
    Polar Surface Area: 99 Å2
    Polarizability: 50.2±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 345.0±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) =  6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-013  (Modified Grain method)
    Subcooled liquid VP: 1.54E-010 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):  0.007861
       log Kow used: 6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24067 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 :   7.08E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.705E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.23  (KowWin est)
  Log Kaw used:  -13.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7825
   Biowin2 (Non-Linear Model)     :   0.6411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7020  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0652  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2108
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6287
 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):  2.05E-008 Pa (1.54E-010 mm Hg)
  Log Koa (Koawin est  ): 19.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  146 
       Octanol/air (Koa) model:  1.44E+007 
   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 = 138.8102 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.925 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    :  1.991E+005
      Log Koc:  5.299 

 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 = 4.095 (BCF = 1.244e+004)
       log Kow used: 6.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.742E+012  hours   (7.257E+010 days)
    Half-Life from Model Lake :   1.9E+013  hours   (7.917E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.15  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       7e-006          1.85         1000       
   Water     0.975           4.32e+003    1000       
   Soil      57.7            8.64e+003    1000       
   Sediment  41.3            3.89e+004    0          
     Persistence Time: 1.36e+004 hr

    Click to predict properties on the Chemicalize site


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