ChemSpider 2D Image | acetamide, 2-[(4,5,6,7-tetrahydro-4-oxo-3H-cyclopenta[d]pyrimidin-2-yl)thio]-N-[2-(trifluoromethyl)phenyl]- | C16H14F3N3O2S

acetamide, 2-[(4,5,6,7-tetrahydro-4-oxo-3H-cyclopenta[d]pyrimidin-2-yl)thio]-N-[2-(trifluoromethyl)phenyl]-

  • Molecular FormulaC16H14F3N3O2S
  • Average mass369.362 Da
  • Monoisotopic mass369.075867 Da
  • ChemSpider ID13145261

More details:

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

2-[(4-Oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-[2-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-[(4-Oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2-[(4-Oxo-4,5,6,7-tétrahydro-1H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-[2-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-[(4-Oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
Acetamide, 2-[(4,5,6,7-tetrahydro-4-oxo-1H-cyclopenta[d]pyrimidin-2-yl)thio]-N-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
acetamide, 2-[(4,5,6,7-tetrahydro-4-oxo-3H-cyclopenta[d]pyrimidin-2-yl)thio]-N-[2-(trifluoromethyl)phenyl]-
2-(4-oxo(3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidin-2-ylthio))-N-[2-(trifluoromethyl)phenyl]acetamide
2-[(4-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
2-[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio]-N-[2-(trifluoromethyl)phenyl]acetamide
919047-99-7 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.643
Molar Refractivity: 87.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.13
ACD/KOC (pH 5.5): 557.00
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.12
ACD/KOC (pH 7.4): 556.99
Polar Surface Area: 96 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 241.9±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-013  (Modified Grain method)
    Subcooled liquid VP: 4.57E-011 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):  274.8
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.799 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.998E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -12.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2614
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8158  (months      )
   Biowin4 (Primary Survey Model) :   3.2459  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0665
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4476
 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):  6.09E-009 Pa (4.57E-011 mm Hg)
  Log Koa (Koawin est  ): 13.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  492 
       Octanol/air (Koa) model:  16.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.0345 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.645 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  8.06E+004
      Log Koc:  4.906 

 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 = 0.414 (BCF = 2.593)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.072E+011  hours   (4.465E+009 days)
    Half-Life from Model Lake : 1.169E+012  hours   (4.871E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.00282         0.283        1000       
   Water     36.9            1.44e+003    1000       
   Soil      63              2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

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