ChemSpider 2D Image | CP-122721 | C20H23F3N2O2

CP-122721

  • Molecular FormulaC20H23F3N2O2
  • Average mass380.404 Da
  • Monoisotopic mass380.171173 Da
  • ChemSpider ID7996966

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3S)-N-[2-Methoxy-5-(trifluormethoxy)benzyl]-2-phenyl-3-piperidinamin [German] [ACD/IUPAC Name]
(2S,3S)-N-[2-Methoxy-5-(trifluoromethoxy)benzyl]-2-phenyl-3-piperidinamine [ACD/IUPAC Name]
(2S,3S)-N-[2-Méthoxy-5-(trifluorométhoxy)benzyl]-2-phényl-3-pipéridinamine [French] [ACD/IUPAC Name]
(2S,3S)-N-[2-methoxy-5-(trifluoromethoxy)benzyl]-2-phenylpiperidin-3-amine
(2S,3S)-N-{[2-methoxy-5-(trifluoromethoxy)phenyl]methyl}-2-phenylpiperidin-3-amine
145742-28-5 [RN]
3-Piperidinamine, N-((2-methoxy-5-(trifluoromethoxy)phenyl)methyl)-2-phenyl-, (2S,3S)-
3-Piperidinamine, N-((2-methoxy-5-(trifluoromethoxy)phenyl)methyl)-2-phenyl-, (2S-cis)-
3-Piperidinamine, N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenyl-, (2S,3S)- [ACD/Index Name]
CP-122,721
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Miscellaneous

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

Density: 1.2±0.1 g/cm3
Boiling Point: 448.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 225.3±28.7 °C
Index of Refraction: 1.552
Molar Refractivity: 97.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 5.58
ACD/KOC (pH 7.4): 32.91
Polar Surface Area: 43 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 42.9±5.0 dyne/cm
Molar Volume: 305.4±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-008  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  5.06
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.467 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]:  3.314E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -10.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7456
   Biowin2 (Non-Linear Model)     :   0.6113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8002  (months      )
   Biowin4 (Primary Survey Model) :   3.2702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1619
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6270
 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):  0.000171 Pa (1.28E-006 mm Hg)
  Log Koa (Koawin est  ): 15.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0176 
       Octanol/air (Koa) model:  328 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.388 
       Mackay model           :  0.584 
       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): 0.486 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.386E+005
      Log Koc:  5.731 

 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 = 2.826 (BCF = 670)
       log Kow used: 4.58 (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:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       5.56e-006       2.08         1000       
   Water     7.49            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  8.9             1.3e+004     0          
     Persistence Time: 3.14e+003 hr

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