ChemSpider 2D Image | (1S,3R)-1-(2-Hydroxy-2-propanyl)-3-(4-phenyl-1-piperidinyl)-N-[3-(trifluoromethyl)benzyl]cyclopentanecarboxamide | C28H35F3N2O2

(1S,3R)-1-(2-Hydroxy-2-propanyl)-3-(4-phenyl-1-piperidinyl)-N-[3-(trifluoromethyl)benzyl]cyclopentanecarboxamide

  • Molecular FormulaC28H35F3N2O2
  • Average mass488.585 Da
  • Monoisotopic mass488.265076 Da
  • ChemSpider ID8338836
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1S,3R)-1-(2-Hydroxy-2-propanyl)-3-(4-phenyl-1-piperidinyl)-N-[3-(trifluormethyl)benzyl]cyclopentancarboxamid [German] [ACD/IUPAC Name]
(1S,3R)-1-(2-Hydroxy-2-propanyl)-3-(4-phenyl-1-piperidinyl)-N-[3-(trifluoromethyl)benzyl]cyclopentanecarboxamide [ACD/IUPAC Name]
(1S,3R)-1-(2-Hydroxy-2-propanyl)-3-(4-phényl-1-pipéridinyl)-N-[3-(trifluorométhyl)benzyl]cyclopentanecarboxamide [French] [ACD/IUPAC Name]
Cyclopentanecarboxamide, 1-(1-hydroxy-1-methylethyl)-3-(4-phenyl-1-piperidinyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-, (1S,3R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 612.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 324.2±31.5 °C
Index of Refraction: 1.554
Molar Refractivity: 129.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 1.92
ACD/KOC (pH 5.5): 7.75
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 29.43
ACD/KOC (pH 7.4): 118.54
Polar Surface Area: 53 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 404.0±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-015  (Modified Grain method)
    Subcooled liquid VP: 6.07E-013 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):  0.0106
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79933 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.34E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.310E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -14.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1857
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8204  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4153  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3524
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1643
 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):  8.09E-011 Pa (6.07E-013 mm Hg)
  Log Koa (Koawin est  ): 20.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E+004 
       Octanol/air (Koa) model:  3.95E+007 
   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 =  61.5998 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.084 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    :  7.385E+005
      Log Koc:  5.868 

 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 = 3.720 (BCF = 5252)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  8.34E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.552E+013  hours   (6.466E+011 days)
    Half-Life from Model Lake : 1.693E+014  hours   (7.053E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.000231        4.17         1000       
   Water     1.56            4.32e+003    1000       
   Soil      65.3            8.64e+003    1000       
   Sediment  33.2            3.89e+004    0          
     Persistence Time: 1.2e+004 hr




                    

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