ChemSpider 2D Image | [(1S,3R)-1-Isopropyl-3-(tetrahydro-2H-pyran-4-ylamino)cyclopentyl][3-(2,2,2-trifluoroethoxy)-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]methanone | C24H34F3N3O3

[(1S,3R)-1-Isopropyl-3-(tetrahydro-2H-pyran-4-ylamino)cyclopentyl][3-(2,2,2-trifluoroethoxy)-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]methanone

  • Molecular FormulaC24H34F3N3O3
  • Average mass469.540 Da
  • Monoisotopic mass469.255219 Da
  • ChemSpider ID8520068

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(1S,3R)-1-Isopropyl-3-(tetrahydro-2H-pyran-4-ylamino)cyclopentyl][3-(2,2,2-trifluorethoxy)-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]methanon [German] [ACD/IUPAC Name]
[(1S,3R)-1-Isopropyl-3-(tetrahydro-2H-pyran-4-ylamino)cyclopentyl][3-(2,2,2-trifluoroethoxy)-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]methanone [ACD/IUPAC Name]
[(1S,3R)-1-Isopropyl-3-(tétrahydro-2H-pyran-4-ylamino)cyclopentyl][3-(2,2,2-trifluoroéthoxy)-7,8-dihydro-1,6-naphtyridin-6(5H)-yl]méthanone [French] [ACD/IUPAC Name]
Methanone, [7,8-dihydro-3-(2,2,2-trifluoroethoxy)-1,6-naphthyridin-6(5H)-yl][(1S,3R)-1-(1-methylethyl)-3-[(tetrahydro-2H-pyran-4-yl)amino]cyclopentyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 577.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 303.1±30.1 °C
Index of Refraction: 1.539
Molar Refractivity: 117.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.52
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 7.75
Polar Surface Area: 64 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 376.2±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-010  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  0.2746
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  145.91 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.657E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -12.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5111
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3893  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9717  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1618
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8575
 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):  2.88E-006 Pa (2.16E-008 mm Hg)
  Log Koa (Koawin est  ): 16.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04 
       Octanol/air (Koa) model:  2.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 314.9967 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.448 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1112.231201 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.484 Min
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.581E+004
      Log Koc:  4.199 

 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 = 2.555 (BCF = 359.3)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.682E+011  hours   (1.118E+010 days)
    Half-Life from Model Lake : 2.926E+012  hours   (1.219E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       4.58e-007       0.024        1000       
   Water     3.84            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.99            3.89e+004    0          
     Persistence Time: 8.3e+003 hr

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