ChemSpider 2D Image | 1-[4-(1-Piperidinylmethyl)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-2-[4-(trifluoromethyl)phenyl]ethanone | C22H25F3N2OS

1-[4-(1-Piperidinylmethyl)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

  • Molecular FormulaC22H25F3N2OS
  • Average mass422.507 Da
  • Monoisotopic mass422.163971 Da
  • ChemSpider ID14561191

More details:






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

1-[4-(1-Piperidinylmethyl)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-2-[4-(trifluormethyl)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[4-(1-Piperidinylmethyl)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-2-[4-(trifluoromethyl)phenyl]ethanone [ACD/IUPAC Name]
1-[4-(1-Pipéridinylméthyl)-6,7-dihydrothiéno[3,2-c]pyridin-5(4H)-yl]-2-[4-(trifluorométhyl)phényl]éthanone [French] [ACD/IUPAC Name]
1-[4-(piperidin-1-ylmethyl)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
Ethanone, 1-[6,7-dihydro-4-(1-piperidinylmethyl)thieno[3,2-c]pyridin-5(4H)-yl]-2-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
1-(4-Piperidin-1-ylmethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-trifluoromethyl-phenyl)-ethanone
1-(4-Piperidin-1-ylmethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-trifluoromethyl-phenyl)-ethanone;C4H6O6
C4H6O6

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 542.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 281.9±30.1 °C
Index of Refraction: 1.564
Molar Refractivity: 108.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 2.41
ACD/KOC (pH 5.5): 9.19
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 41.52
ACD/KOC (pH 7.4): 158.18
Polar Surface Area: 52 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 333.4±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-010  (Modified Grain method)
    Subcooled liquid VP: 5.77E-008 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):  0.09165
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46531 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.167E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -10.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1402
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2938  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7441  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3550
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2838
 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):  7.69E-006 Pa (5.77E-008 mm Hg)
  Log Koa (Koawin est  ): 15.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.39 
       Octanol/air (Koa) model:  1.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.1536 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.89E+006
      Log Koc:  6.590 

 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 = 3.253 (BCF = 1789)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.196E+009  hours   (9.15E+007 days)
    Half-Life from Model Lake : 2.396E+010  hours   (9.982E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       1.67e-005       3.16         1000       
   Water     2.67            4.32e+003    1000       
   Soil      80.1            8.64e+003    1000       
   Sediment  17.3            3.89e+004    0          
     Persistence Time: 9.82e+003 hr




                    

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