ChemSpider 2D Image | 2-{[4-(2-Furyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-1-(4-methyl-1-piperidinyl)ethanone | C17H18F3N3O2S

2-{[4-(2-Furyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-1-(4-methyl-1-piperidinyl)ethanone

  • Molecular FormulaC17H18F3N3O2S
  • Average mass385.404 Da
  • Monoisotopic mass385.107178 Da
  • ChemSpider ID977617

More details:

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

2-{[4-(2-Furyl)-6-(trifluormethyl)-2-pyrimidinyl]sulfanyl}-1-(4-methyl-1-piperidinyl)ethanon [German] [ACD/IUPAC Name]
2-{[4-(2-Furyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-1-(4-methyl-1-piperidinyl)ethanone [ACD/IUPAC Name]
2-{[4-(2-Furyl)-6-(trifluorométhyl)-2-pyrimidinyl]sulfanyl}-1-(4-méthyl-1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
2-{[4-(2-Furyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-1-(4-methylpiperidin-1-yl)ethanone
Ethanone, 2-[[4-(2-furanyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]-1-(4-methyl-1-piperidinyl)- [ACD/Index Name]
2-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-1-(4-methyl-piperidin-1-yl)-ethanone
2-[4-(2-furyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]-1-(4-methylpiperidyl)ethan-1-one
2-{[4-(FURAN-2-YL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]SULFANYL}-1-(4-METHYLPIPERIDIN-1-YL)ETHAN-1-ONE
2-{[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-1-(4-methylpiperidin-1-yl)ethanone

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

BAS 03153791 [DBID]
EU-0017119 [DBID]
ZINC00901890 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 507.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 260.9±30.1 °C
Index of Refraction: 1.570
Molar Refractivity: 91.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 365.95
ACD/KOC (pH 5.5): 2379.60
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 365.95
ACD/KOC (pH 7.4): 2379.60
Polar Surface Area: 85 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 279.1±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-009  (Modified Grain method)
    Subcooled liquid VP: 2.11E-007 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):  2.934
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.546 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.756E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -10.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2538
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7803  (months      )
   Biowin4 (Primary Survey Model) :   3.2227  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0816
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6077
 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):  2.81E-005 Pa (2.11E-007 mm Hg)
  Log Koa (Koawin est  ): 13.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  11.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.794 
       Mackay model           :  0.895 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.5607 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.402 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.421E+005
      Log Koc:  5.152 

 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 = 2.103 (BCF = 126.8)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.201E+008  hours   (2.167E+007 days)
    Half-Life from Model Lake : 5.674E+009  hours   (2.364E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       6.84e-005       2.8          1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.1             1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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