ChemSpider 2D Image | 2-{[3-(4-Chlorophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl}-N-(tetrahydro-2-furanylmethyl)acetamide | C19H20ClN3O3S2

2-{[3-(4-Chlorophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl}-N-(tetrahydro-2-furanylmethyl)acetamide

  • Molecular FormulaC19H20ClN3O3S2
  • Average mass437.963 Da
  • Monoisotopic mass437.063446 Da
  • ChemSpider ID2487234

More details:

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

2-{[3-(4-Chlorophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl}-N-(tetrahydro-2-furanylmethyl)acetamide [ACD/IUPAC Name]
2-{[3-(4-Chlorophényl)-4-oxo-3,4,6,7-tétrahydrothiéno[3,2-d]pyrimidin-2-yl]sulfanyl}-N-(tétrahydro-2-furanylméthyl)acétamide [French] [ACD/IUPAC Name]
2-{[3-(4-Chlorphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl}-N-(tetrahydro-2-furanylmethyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[3-(4-chlorophenyl)-3,4,6,7-tetrahydro-4-oxothieno[3,2-d]pyrimidin-2-yl]thio]-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2-((3-(4-chlorophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
2-[[3-(4-chlorophenyl)-4-keto-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]-N-(tetrahydrofurfuryl)acetamide
2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
2-{[3-(4-chlorophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl]thio}-N-(tetrahydrofuran-2-ylmethyl)acetamide
2-{[3-(4-chlorophenyl)-4-oxo-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-2-yl]sulfanyl}-N-[(oxolan-2-yl)methyl]acetamide
687563-84-4 [RN]

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

MLS000086591 [DBID]
SMR000022470 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.730
    Molar Refractivity: 113.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.50
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 36.08
    ACD/KOC (pH 5.5): 453.20
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 36.08
    ACD/KOC (pH 7.4): 453.20
    Polar Surface Area: 122 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 63.3±7.0 dyne/cm
    Molar Volume: 283.9±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.94E-015  (Modified Grain method)
    Subcooled liquid VP: 6.24E-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):  23.66
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  741.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.421E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -16.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4296
   Biowin2 (Non-Linear Model)     :   0.0365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9076  (months      )
   Biowin4 (Primary Survey Model) :   3.4516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0871
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8495
 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):  8.32E-010 Pa (6.24E-012 mm Hg)
  Log Koa (Koawin est  ): 18.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E+003 
       Octanol/air (Koa) model:  1.99E+006 
   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 = 114.5905 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.120 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  5928
      Log Koc:  3.773 

 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 = 0.991 (BCF = 9.788)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.563E+015  hours   (1.068E+014 days)
    Half-Life from Model Lake : 2.796E+016  hours   (1.165E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       8.8e-007        1.06         1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  0.099           1.3e+004     0          
     Persistence Time: 2.09e+003 hr

    Click to predict properties on the Chemicalize site


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