ChemSpider 2D Image | 2-{[2-(1-Azepanyl)-2-oxoethyl]sulfanyl}-3-(4-ethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one | C22H27N3O3S2

2-{[2-(1-Azepanyl)-2-oxoethyl]sulfanyl}-3-(4-ethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one

  • Molecular FormulaC22H27N3O3S2
  • Average mass445.598 Da
  • Monoisotopic mass445.149384 Da
  • ChemSpider ID4340176

More details:

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

2-{[2-(1-Azepanyl)-2-oxoethyl]sulfanyl}-3-(4-ethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
2-{[2-(1-Azepanyl)-2-oxoethyl]sulfanyl}-3-(4-ethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
2-{[2-(1-Azépanyl)-2-oxoéthyl]sulfanyl}-3-(4-éthoxyphényl)-6,7-dihydrothiéno[3,2-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
Thieno[3,2-d]pyrimidin-4(3H)-one, 3-(4-ethoxyphenyl)-2-[[2-(hexahydro-1H-azepin-1-yl)-2-oxoethyl]thio]-6,7-dihydro- [ACD/Index Name]
2-((2-(azepan-1-yl)-2-oxoethyl)thio)-3-(4-ethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(4-ethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
2-{[2-(azepan-1-yl)-2-oxoethyl]sulfanyl}-3-(4-ethoxyphenyl)-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-4-one
362501-90-4 [RN]

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

EU-0022167 [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: 646.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.4±3.0 kJ/mol
    Flash Point: 345.0±34.3 °C
    Index of Refraction: 1.675
    Molar Refractivity: 123.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 140.99
    ACD/KOC (pH 5.5): 1202.29
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 140.99
    ACD/KOC (pH 7.4): 1202.29
    Polar Surface Area: 113 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 55.4±7.0 dyne/cm
    Molar Volume: 328.0±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-014  (Modified Grain method)
    Subcooled liquid VP: 2.46E-011 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):  1.179
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.641E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -14.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0876
   Biowin2 (Non-Linear Model)     :   0.9868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0479  (months      )
   Biowin4 (Primary Survey Model) :   3.6928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1249
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4911
 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):  3.28E-009 Pa (2.46E-011 mm Hg)
  Log Koa (Koawin est  ): 18.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  915 
       Octanol/air (Koa) model:  2.74E+005 
   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 =  85.9291 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.494 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  6.18E+004
      Log Koc:  4.791 

 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 = 2.122 (BCF = 132.3)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.236E+013  hours   (5.15E+011 days)
    Half-Life from Model Lake : 1.348E+014  hours   (5.618E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       3.21e-005       2.66         1000       
   Water     8.94            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.15            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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