ChemSpider 2D Image | (2S,3S)-1-[2-Methoxy-5-(trifluoromethoxy)benzyl]-2-phenyl-3-piperidinamine | C20H23F3N2O2

(2S,3S)-1-[2-Methoxy-5-(trifluoromethoxy)benzyl]-2-phenyl-3-piperidinamine

  • Molecular FormulaC20H23F3N2O2
  • Average mass380.404 Da
  • Monoisotopic mass380.171173 Da
  • ChemSpider ID133237

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3S)-1-[2-Methoxy-5-(trifluormethoxy)benzyl]-2-phenyl-3-piperidinamin [German] [ACD/IUPAC Name]
(2S,3S)-1-[2-Methoxy-5-(trifluoromethoxy)benzyl]-2-phenyl-3-piperidinamine [ACD/IUPAC Name]
(2S,3S)-1-[2-Méthoxy-5-(trifluorométhoxy)benzyl]-2-phényl-3-pipéridinamine [French] [ACD/IUPAC Name]
3-Piperidinamine, 1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenyl-, (2S,3S)- [ACD/Index Name]
(+)-CP 122721
(2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
(2S,3S)-1-{[2-METHOXY-5-(TRIFLUOROMETHOXY)PHENYL]METHYL}-2-PHENYLPIPERIDIN-3-AMINE

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

CP 122721 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 426.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.6±28.7 °C
Index of Refraction: 1.538
Molar Refractivity: 97.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): -0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.42
Polar Surface Area: 48 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 312.0±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-008  (Modified Grain method)
    Subcooled liquid VP: 1.98E-006 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):  8.349
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.453E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -10.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3865
   Biowin2 (Non-Linear Model)     :   0.0531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5210  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9389  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0438
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6251
 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):  0.000264 Pa (1.98E-006 mm Hg)
  Log Koa (Koawin est  ): 14.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  180 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.291 
       Mackay model           :  0.476 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.3603 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.384 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.828E+005
      Log Koc:  5.684 

 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 = 2.630 (BCF = 426.5)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.641E+009  hours   (6.836E+007 days)
    Half-Life from Model Lake :  1.79E+010  hours   (7.458E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       1.74e-006       2.08         1000       
   Water     3.75            4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  3.67            3.89e+004    0          
     Persistence Time: 8.39e+003 hr

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