ChemSpider 2D Image | 4-{3-[(3'R)-3'-Methyl-1'H-spiro[indene-1,4'-piperidin]-1'-yl]cyclopentyl}-N-(2,2,2-trifluoroethyl)benzamide | C28H31F3N2O

4-{3-[(3'R)-3'-Methyl-1'H-spiro[indene-1,4'-piperidin]-1'-yl]cyclopentyl}-N-(2,2,2-trifluoroethyl)benzamide

  • Molecular FormulaC28H31F3N2O
  • Average mass468.554 Da
  • Monoisotopic mass468.238861 Da
  • ChemSpider ID9851852

  • defined stereocentres - 1 of 4 defined stereocentres

More details:

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

4-{3-[(3'R)-3'-Methyl-1'H-spiro[indene-1,4'-piperidin]-1'-yl]cyclopentyl}-N-(2,2,2-trifluorethyl)benzamid [German] [ACD/IUPAC Name]
4-{3-[(3'R)-3'-Methyl-1'H-spiro[indene-1,4'-piperidin]-1'-yl]cyclopentyl}-N-(2,2,2-trifluoroethyl)benzamide [ACD/IUPAC Name]
4-{3-[(3'R)-3'-Méthyl-1'H-spiro[indene-1,4'-piperidin]-1'-yl]cyclopentyl}-N-(2,2,2-trifluoroéthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[3-[(3'R)-3'-methylspiro[1H-indene-1,4'-piperidin]-1'-yl]cyclopentyl]-N-(2,2,2-trifluoroethyl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 579.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.2±30.1 °C
Index of Refraction: 1.595
Molar Refractivity: 127.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 6.63
ACD/KOC (pH 5.5): 18.02
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 36.37
ACD/KOC (pH 7.4): 98.92
Polar Surface Area: 32 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 374.8±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) =  7.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-012  (Modified Grain method)
    Subcooled liquid VP: 7.99E-010 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):  0.0003295
       log Kow used: 7.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.942E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.66  (KowWin est)
  Log Kaw used:  -10.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1203
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0548  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5928  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2589
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8275
 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):  1.07E-007 Pa (7.99E-010 mm Hg)
  Log Koa (Koawin est  ): 17.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.2 
       Octanol/air (Koa) model:  2.45E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.8717 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.137 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.396E+006
      Log Koc:  6.869 

 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 = 3.912 (BCF = 8168)
       log Kow used: 7.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.132E+009  hours   (4.715E+007 days)
    Half-Life from Model Lake : 1.234E+010  hours   (5.144E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00148         1.94         1000       
   Water     0.631           4.32e+003    1000       
   Soil      50.5            8.64e+003    1000       
   Sediment  48.9            3.89e+004    0          
     Persistence Time: 1.39e+004 hr

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