ChemSpider 2D Image | (1R,5S)-6-(5-{2-Fluoro-4-[(5R)-2-oxo-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl}-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-6-carbonitrile | C23H20FN7O2

(1R,5S)-6-(5-{2-Fluoro-4-[(5R)-2-oxo-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl}-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-6-carbonitrile

  • Molecular FormulaC23H20FN7O2
  • Average mass445.449 Da
  • Monoisotopic mass445.166260 Da
  • ChemSpider ID7828002

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(1R,5S)-6-(5-{2-Fluor-4-[(5R)-2-oxo-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl}-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-carbonitril [German] [ACD/IUPAC Name]
(1R,5S)-6-(5-{2-Fluoro-4-[(5R)-2-oxo-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl}-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-6-carbonitrile [ACD/IUPAC Name]
(1R,5S)-6-(5-{2-Fluoro-4-[(5R)-2-oxo-5-(1H-1,2,3-triazol-1-ylméthyl)-1,3-oxazolidin-3-yl]phényl}-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-6-carbonitrile [French] [ACD/IUPAC Name]
3-Azabicyclo[3.1.0]hexane-6-carbonitrile, 6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(1H-1,2,3-triazol-1-ylmethyl)-3-oxazolidinyl]phenyl]-2-pyridinyl]-, (1R,5S)- [ACD/Index Name]
831202-46-1 [RN]
AM-7359 FREE BASE

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

Density: 1.6±0.1 g/cm3
Boiling Point: 694.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 373.6±34.3 °C
Index of Refraction: 1.782
Molar Refractivity: 117.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): -1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.03
Polar Surface Area: 109 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 68.7±7.0 dyne/cm
Molar Volume: 280.6±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-015  (Modified Grain method)
    Subcooled liquid VP: 4.25E-012 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):  103.2
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4007.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.533E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -19.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0726
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2769  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2180  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2885
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3411
 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):  5.67E-010 Pa (4.25E-012 mm Hg)
  Log Koa (Koawin est  ): 21.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.29E+003 
       Octanol/air (Koa) model:  1.74E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.2269 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.929E+006
      Log Koc:  6.285 

 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 = 1.041 (BCF = 11)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.965E+018  hours   (8.186E+016 days)
    Half-Life from Model Lake : 2.143E+019  hours   (8.93E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       9.49e-010       2.46         1000       
   Water     16.8            4.32e+003    1000       
   Soil      83.1            8.64e+003    1000       
   Sediment  0.0989          3.89e+004    0          
     Persistence Time: 3.81e+003 hr

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