ChemSpider 2D Image | (2S,3S)-N-{[(1R)-6-Methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydro-1H-isochromen-7-yl]methyl}-2-phenyl-3-piperidinamine | C24H29F3N2O2

(2S,3S)-N-{[(1R)-6-Methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydro-1H-isochromen-7-yl]methyl}-2-phenyl-3-piperidinamine

  • Molecular FormulaC24H29F3N2O2
  • Average mass434.495 Da
  • Monoisotopic mass434.218109 Da
  • ChemSpider ID9502932

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,3S)-N-{[(1R)-6-Methoxy-1-methyl-1-(trifluormethyl)-3,4-dihydro-1H-isochromen-7-yl]methyl}-2-phenyl-3-piperidinamin [German] [ACD/IUPAC Name]
(2S,3S)-N-{[(1R)-6-Methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydro-1H-isochromen-7-yl]methyl}-2-phenyl-3-piperidinamine [ACD/IUPAC Name]
(2S,3S)-N-{[(1R)-6-Méthoxy-1-méthyl-1-(trifluorométhyl)-3,4-dihydro-1H-isochromén-7-yl]méthyl}-2-phényl-3-pipéridinamine [French] [ACD/IUPAC Name]
3-Piperidinamine, N-[[(1R)-3,4-dihydro-6-methoxy-1-methyl-1-(trifluoromethyl)-1H-2-benzopyran-7-yl]methyl]-2-phenyl-, (2S,3S)- [ACD/Index Name]
(2S,3S)-N-(((R)-6-methoxy-1-methyl-1-(trifluoromethyl)isochroman-7-yl)methyl)-2-phenylpiperidin-3-amine
(2S,3S)-N-[[(1R)-6-Methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpiperidin-3-amine
225655-10-7 [RN]
875322-24-0 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL478392/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 511.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 262.8±30.1 °C
Index of Refraction: 1.563
Molar Refractivity: 114.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.48
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 13.02
ACD/KOC (pH 7.4): 55.71
Polar Surface Area: 43 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 351.1±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-009  (Modified Grain method)
    Subcooled liquid VP: 9.17E-008 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):  0.9503
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.280E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -11.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1113
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4431  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8833  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1689
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3684
 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):  1.22E-005 Pa (9.17E-008 mm Hg)
  Log Koa (Koawin est  ): 16.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  5.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.8439 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.275E+006
      Log Koc:  6.105 

 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 = 3.178 (BCF = 1506)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.388E+009  hours   (3.912E+008 days)
    Half-Life from Model Lake : 1.024E+011  hours   (4.267E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       2.58e-006       1.61         1000       
   Water     2.83            4.32e+003    1000       
   Soil      82.1            8.64e+003    1000       
   Sediment  15              3.89e+004    0          
     Persistence Time: 9.57e+003 hr

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