ChemSpider 2D Image | 2-{[5-(4-Chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}-N-(2,2,2-trifluoroethyl)acetamide | C16H11ClF3N3O2S

2-{[5-(4-Chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}-N-(2,2,2-trifluoroethyl)acetamide

  • Molecular FormulaC16H11ClF3N3O2S
  • Average mass401.791 Da
  • Monoisotopic mass401.021271 Da
  • ChemSpider ID1575701

More details:

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

2-{[5-(4-Chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}-N-(2,2,2-trifluoroethyl)acetamide [ACD/IUPAC Name]
2-{[5-(4-Chlorophényl)thiéno[2,3-d]pyrimidin-4-yl]oxy}-N-(2,2,2-trifluoroéthyl)acétamide [French] [ACD/IUPAC Name]
2-{[5-(4-Chlorphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}-N-(2,2,2-trifluorethyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy]-N-(2,2,2-trifluoroethyl)- [ACD/Index Name]

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

ZINC02639188 [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: 590.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 310.7±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 92.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 284.72
ACD/KOC (pH 5.5): 1988.22
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 284.71
ACD/KOC (pH 7.4): 1988.14
Polar Surface Area: 92 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 272.6±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-011  (Modified Grain method)
    Subcooled liquid VP: 3.06E-009 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):  1.887
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.911 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.351E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -11.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1955
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4794  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1109  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0451
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4766
 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):  4.08E-007 Pa (3.06E-009 mm Hg)
  Log Koa (Koawin est  ): 15.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35 
       Octanol/air (Koa) model:  288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.7086 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.337E+004
      Log Koc:  4.637 

 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 = 2.185 (BCF = 153)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.003E+010  hours   (4.179E+008 days)
    Half-Life from Model Lake : 1.094E+011  hours   (4.559E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       8.92e-005       2.89         1000       
   Water     4.36            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.95            3.89e+004    0          
     Persistence Time: 7.87e+003 hr

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