ChemSpider 2D Image | (2S,3S)-N-{2-(Fluoromethoxy)-5-[5-(trifluoromethyl)-1H-tetrazol-1-yl]benzyl}-2-phenyl-3-piperidinamine | C21H22F4N6O

(2S,3S)-N-{2-(Fluoromethoxy)-5-[5-(trifluoromethyl)-1H-tetrazol-1-yl]benzyl}-2-phenyl-3-piperidinamine

  • Molecular FormulaC21H22F4N6O
  • Average mass450.433 Da
  • Monoisotopic mass450.179108 Da
  • ChemSpider ID9786870

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3S)-N-{2-(Fluormethoxy)-5-[5-(trifluormethyl)-1H-tetrazol-1-yl]benzyl}-2-phenyl-3-piperidinamin [German] [ACD/IUPAC Name]
(2S,3S)-N-{2-(Fluoromethoxy)-5-[5-(trifluoromethyl)-1H-tetrazol-1-yl]benzyl}-2-phenyl-3-piperidinamine [ACD/IUPAC Name]
(2S,3S)-N-{2-(Fluorométhoxy)-5-[5-(trifluorométhyl)-1H-tétrazol-1-yl]benzyl}-2-phényl-3-pipéridinamine [French] [ACD/IUPAC Name]
3-Piperidinamine, N-[[2-(fluoromethoxy)-5-[5-(trifluoromethyl)-1H-tetrazol-1-yl]phenyl]methyl]-2-phenyl-, (2S,3S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 550.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 286.9±32.9 °C
Index of Refraction: 1.616
Molar Refractivity: 109.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): -1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.50
Polar Surface Area: 77 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 314.1±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-011  (Modified Grain method)
    Subcooled liquid VP: 8.29E-009 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):  86.33
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  192.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.428E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -15.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5803
   Biowin2 (Non-Linear Model)     :   0.0579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7036  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0920  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1753
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5546
 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):  1.11E-006 Pa (8.29E-009 mm Hg)
  Log Koa (Koawin est  ): 17.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71 
       Octanol/air (Koa) model:  2.39E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.5816 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.343 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.116E+007
      Log Koc:  7.709 

 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 = 1.322 (BCF = 20.98)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.161E+014  hours   (4.839E+012 days)
    Half-Life from Model Lake : 1.267E+015  hours   (5.279E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       4.42e-009       2.69         1000       
   Water     10.4            4.32e+003    1000       
   Soil      89.5            8.64e+003    1000       
   Sediment  0.122           3.89e+004    0          
     Persistence Time: 5.21e+003 hr

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