ChemSpider 2D Image | 1-tert-butyl-7-[(1r,4r)-2,5-diazabicyclo[2.2.1]hept-2-yl]-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid | C18H21FN4O3

1-tert-butyl-7-[(1r,4r)-2,5-diazabicyclo[2.2.1]hept-2-yl]-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

  • Molecular FormulaC18H21FN4O3
  • Average mass360.383 Da
  • Monoisotopic mass360.159760 Da
  • ChemSpider ID143819
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1,8-Naphthyridine-3-carboxylic acid, 7-[(1R,4R)-2,5-diazabicyclo[2.2.1]hept-2-yl]-1-(1,1-dimethylethyl)-6-fluoro-1,4-dihydro-4-oxo- [ACD/Index Name]
1-tert-butyl-7-[(1r,4r)-2,5-diazabicyclo[2.2.1]hept-2-yl]-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
7-[(1R,4R)-2,5-Diazabicyclo[2.2.1]hept-2-yl]-6-fluor-1-(2-methyl-2-propanyl)-4-oxo-1,4-dihydro-1,8-naphthyridin-3-carbonsäure [German] [ACD/IUPAC Name]
7-[(1R,4R)-2,5-Diazabicyclo[2.2.1]hept-2-yl]-6-fluoro-1-(2-methyl-2-propanyl)-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid [ACD/IUPAC Name]
Acide 7-[(1R,4R)-2,5-diazabicyclo[2.2.1]hept-2-yl]-6-fluoro-1-(2-méthyl-2-propanyl)-4-oxo-1,4-dihydro-1,8-naphtyridine-3-carboxylique [French] [ACD/IUPAC Name]
1,8-Naphthyridine-3-carboxylic acid, 1,4-dihydro-7-(2,5-diazabicyclo(2.2.1)hept-2-yl)-1-(1,1-dimethylethyl)-6-fluoro-4-oxo-, (1R)-
1,8-Naphthyridine-3-carboxylic acid, 7-(2,5-diazabicyclo(2.2.1)hept-2-yl)-1-(1,1-dimethylethyl)-6-fluoro-1,4-dihydro-4-oxo-, (1R)-
1,8-NAPHTHYRIDINE-3-CARBOXYLICACID,7-(1R,4R)-2,5-DIAZABICYCLO[2.2.1]HEPT-2-YL-1-(1,1-DIMETHYLETHYL)-6-FLUORO-1,4-DIHYDRO-4-OXO-
116143-32-9 [RN]
1-tert-Butyl-7-(2,5-diaza-bicyclo[2.2.1]hept-2-yl)-6-fluoro-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS111217 [DBID]
AIDS-111217 [DBID]
BMY 40062 [DBID]
BRN 3656425 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 581.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 305.2±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): -2.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 86 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 258.1±3.0 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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-013  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  5575
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2315e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.157E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -19.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7497
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4265  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9997  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0463
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7234
 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):  3.65E-008 Pa (2.74E-010 mm Hg)
  Log Koa (Koawin est  ): 19.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  82.1 
       Octanol/air (Koa) model:  1.41E+007 
   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 =  50.1914 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.557 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  371.5
      Log Koc:  2.570 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   9.5E+017  hours   (3.958E+016 days)
    Half-Life from Model Lake : 1.036E+019  hours   (4.318E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       8.49e-011       4.95         1000       
   Water     51.9            4.32e+003    1000       
   Soil      48              8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.56e+003 hr




                    

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