ChemSpider 2D Image | 2-([1]Benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide | C19H12F3N3O3S

2-([1]Benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide

  • Molecular FormulaC19H12F3N3O3S
  • Average mass419.377 Da
  • Monoisotopic mass419.055145 Da
  • ChemSpider ID1614893

More details:

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

2-([1]Benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-[4-(trifluormethoxy)phenyl]acetamid [German] [ACD/IUPAC Name]
2-([1]Benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide [ACD/IUPAC Name]
2-([1]Benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-[4-(trifluorométhoxy)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(benzofuro[3,2-d]pyrimidin-4-ylthio)-N-[4-(trifluoromethoxy)phenyl]- [ACD/Index Name]
2-(benzofuro[3,2-d]pyrimidin-4-ylthio)-N-(4-(trifluoromethoxy)phenyl)acetamide
2-{8-oxa-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylsulfanyl}-N-[4-(trifluoromethoxy)phenyl]acetamide
851130-26-2 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 584.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.1±30.1 °C
    Index of Refraction: 1.671
    Molar Refractivity: 102.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 843.49
    ACD/KOC (pH 5.5): 4326.02
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 843.46
    ACD/KOC (pH 7.4): 4325.83
    Polar Surface Area: 103 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 66.5±5.0 dyne/cm
    Molar Volume: 273.8±5.0 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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-012  (Modified Grain method)
    Subcooled liquid VP: 5.68E-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):  0.03365
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28637 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.018E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -13.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5014
   Biowin2 (Non-Linear Model)     :   0.1934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5890  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1571
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2086
 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):  7.57E-008 Pa (5.68E-010 mm Hg)
  Log Koa (Koawin est  ): 17.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.6 
       Octanol/air (Koa) model:  1.43E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4828 E-12 cm3/molecule-sec
      Half-Life =     0.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.479E+004
      Log Koc:  4.812 

 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 = 2.662 (BCF = 459)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  9.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.217E+012  hours   (5.072E+010 days)
    Half-Life from Model Lake : 1.328E+013  hours   (5.533E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       4.05e-006       12.5         1000       
   Water     3.7             4.32e+003    1000       
   Soil      92.2            8.64e+003    1000       
   Sediment  4.1             3.89e+004    0          
     Persistence Time: 8.44e+003 hr

    Click to predict properties on the Chemicalize site


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