ChemSpider 2D Image | 2-{[3-(4-Methoxyphenyl)-4-oxo-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-(2,2,2-trifluoroethyl)acetamide | C22H22F3N3O3S2

2-{[3-(4-Methoxyphenyl)-4-oxo-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-(2,2,2-trifluoroethyl)acetamide

  • Molecular FormulaC22H22F3N3O3S2
  • Average mass497.554 Da
  • Monoisotopic mass497.105469 Da
  • ChemSpider ID3211538

More details:

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

2-{[3-(4-Methoxyphenyl)-4-oxo-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-(2,2,2-trifluorethyl)acetamid [German] [ACD/IUPAC Name]
2-{[3-(4-Methoxyphenyl)-4-oxo-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-(2,2,2-trifluoroethyl)acetamide [ACD/IUPAC Name]
2-{[3-(4-Méthoxyphényl)-4-oxo-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thiéno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-(2,2,2-trifluoroéthyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[3,5,6,7,8,9-hexahydro-3-(4-methoxyphenyl)-4-oxo-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl]thio]-N-(2,2,2-trifluoroethyl)- [ACD/Index Name]

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: 1.650
Molar Refractivity: 122.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 622.62
ACD/KOC (pH 5.5): 3481.02
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 622.61
ACD/KOC (pH 7.4): 3480.97
Polar Surface Area: 125 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 335.8±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-015  (Modified Grain method)
    Subcooled liquid VP: 2.82E-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):  0.01756
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.402E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -12.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6518
   Biowin2 (Non-Linear Model)     :   0.2807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2704  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2064  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1876
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1346
 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):  3.76E-010 Pa (2.82E-012 mm Hg)
  Log Koa (Koawin est  ): 18.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E+003 
       Octanol/air (Koa) model:  3.52E+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 =  42.6072 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.012 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    :  2.117E+005
      Log Koc:  5.326 

 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 = 3.471 (BCF = 2958)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.915E+011  hours   (1.215E+010 days)
    Half-Life from Model Lake :  3.18E+012  hours   (1.325E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.00325         6.02         1000       
   Water     2.2             4.32e+003    1000       
   Soil      71.9            8.64e+003    1000       
   Sediment  25.9            3.89e+004    0          
     Persistence Time: 1.03e+004 hr

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