ChemSpider 2D Image | 2-[3-(4-Fluorobenzyl)-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]-N-(4-fluorophenyl)acetamide | C21H15F2N3O3S

2-[3-(4-Fluorobenzyl)-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]-N-(4-fluorophenyl)acetamide

  • Molecular FormulaC21H15F2N3O3S
  • Average mass427.424 Da
  • Monoisotopic mass427.080231 Da
  • ChemSpider ID4986831

More details:

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

2-[3-(4-Fluorbenzyl)-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]-N-(4-fluorphenyl)acetamid [German] [ACD/IUPAC Name]
2-[3-(4-Fluorobenzyl)-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]-N-(4-fluorophenyl)acetamide [ACD/IUPAC Name]
2-[3-(4-Fluorobenzyl)-2,4-dioxo-3,4-dihydrothiéno[3,2-d]pyrimidin-1(2H)-yl]-N-(4-fluorophényl)acétamide [French] [ACD/IUPAC Name]
Thieno[3,2-d]pyrimidine-1(2H)-acetamide, N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-3,4-dihydro-2,4-dioxo- [ACD/Index Name]
2-[3-(4-Fluoro-benzyl)-2,4-dioxo-3,4-dihydro-2H-thieno[3,2-d]pyrimidin-1-yl]-N-(4-fluoro-phenyl)-acetamide
879139-31-8 [RN]
MFCD00704288
N-(4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
N-(4-fluorophenyl)-2-{3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-1-yl}acetamide

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

BAS 15807854 [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: 1.673
    Molar Refractivity: 107.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 261.05
    ACD/KOC (pH 5.5): 1868.52
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 261.05
    ACD/KOC (pH 7.4): 1868.53
    Polar Surface Area: 98 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 66.3±3.0 dyne/cm
    Molar Volume: 286.1±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-015  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  5.455
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.096708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.681E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -14.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8658
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3865  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3222
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6674
 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):  2.77E-010 Pa (2.08E-012 mm Hg)
  Log Koa (Koawin est  ): 17.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+004 
       Octanol/air (Koa) model:  2.62E+004 
   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 =  70.1895 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.829 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    :  2.144E+004
      Log Koc:  4.331 

 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 = 1.625 (BCF = 42.15)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.044E+012  hours   (2.101E+011 days)
    Half-Life from Model Lake : 5.502E+013  hours   (2.293E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.00044         3.66         1000       
   Water     6.75            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  0.2             3.89e+004    0          
     Persistence Time: 6.5e+003 hr

    Click to predict properties on the Chemicalize site


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