ChemSpider 2D Image | N-{2,2-Difluoro-2-[(2R)-2-piperidinyl]ethyl}-2-[2-(1H-1,2,4-triazol-1-yl)benzyl][1,3]oxazolo[4,5-c]pyridin-4-amine | C22H23F2N7O

N-{2,2-Difluoro-2-[(2R)-2-piperidinyl]ethyl}-2-[2-(1H-1,2,4-triazol-1-yl)benzyl][1,3]oxazolo[4,5-c]pyridin-4-amine

  • Molecular FormulaC22H23F2N7O
  • Average mass439.461 Da
  • Monoisotopic mass439.193207 Da
  • ChemSpider ID4449859

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

N-{2,2-Difluor-2-[(2R)-2-piperidinyl]ethyl}-2-[2-(1H-1,2,4-triazol-1-yl)benzyl][1,3]oxazolo[4,5-c]pyridin-4-amin [German] [ACD/IUPAC Name]
N-{2,2-Difluoro-2-[(2R)-2-piperidinyl]ethyl}-2-[2-(1H-1,2,4-triazol-1-yl)benzyl][1,3]oxazolo[4,5-c]pyridin-4-amine [ACD/IUPAC Name]
N-{2,2-Difluoro-2-[(2R)-2-pipéridinyl]éthyl}-2-[2-(1H-1,2,4-triazol-1-yl)benzyl][1,3]oxazolo[4,5-c]pyridin-4-amine [French] [ACD/IUPAC Name]
N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4-AMINE
Oxazolo[4,5-c]pyridin-4-amine, N-[2,2-difluoro-2-[(2R)-2-piperidinyl]ethyl]-2-[[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl]- [ACD/Index Name]
(R)-2-(2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL)-N-(2,2-DIFLUORO-2-(PIPERIDIN-2-YL)ETHYL)OXAZOLO[4,5-C]PYRIDIN-4-AMINE
N-{2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}-2-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-[1,3]oxazolo[4,5-c]pyridin-4-amine
N-{2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}-2-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-[1,3]oxazolo[4,5-c]pyridin-4-amine

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

382 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 661.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 354.0±34.3 °C
Index of Refraction: 1.692
Molar Refractivity: 115.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.02
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 7.33
ACD/KOC (pH 7.4): 54.32
Polar Surface Area: 94 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 54.6±7.0 dyne/cm
Molar Volume: 300.6±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-012  (Modified Grain method)
    Subcooled liquid VP: 5.73E-010 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):  7.219
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3026 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.978E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -20.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3291
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8305  (months      )
   Biowin4 (Primary Survey Model) :   2.9266  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4665
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8985
 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):  7.64E-008 Pa (5.73E-010 mm Hg)
  Log Koa (Koawin est  ): 24.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.3 
       Octanol/air (Koa) model:  5.38E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.3901 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.509E+008
      Log Koc:  8.545 

 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 = 2.356 (BCF = 226.9)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.18E+019  hours   (4.917E+017 days)
    Half-Life from Model Lake : 1.287E+020  hours   (5.364E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       1.23e-012       2.24         1000       
   Water     8.53            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.38            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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