ChemSpider 2D Image | 8-(3-Amino-3-methyl-1-azetidinyl)-7-fluoro-1-methyl-4-oxo-1,4-dihydrobenzo[b][1,8]naphthyridine-3-carboxylic acid | C18H17FN4O3

8-(3-Amino-3-methyl-1-azetidinyl)-7-fluoro-1-methyl-4-oxo-1,4-dihydrobenzo[b][1,8]naphthyridine-3-carboxylic acid

  • Molecular FormulaC18H17FN4O3
  • Average mass356.351 Da
  • Monoisotopic mass356.128479 Da
  • ChemSpider ID154843

More details:

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

8-(3-Amino-3-methyl-1-azetidinyl)-7-fluor-1-methyl-4-oxo-1,4-dihydrobenzo[b][1,8]naphthyridin-3-carbonsäure [German] [ACD/IUPAC Name]
8-(3-Amino-3-methyl-1-azetidinyl)-7-fluoro-1-methyl-4-oxo-1,4-dihydrobenzo[b][1,8]naphthyridine-3-carboxylic acid [ACD/IUPAC Name]
Acide 8-(3-amino-3-méthyl-1-azétidinyl)-7-fluoro-1-méthyl-4-oxo-1,4-dihydrobenzo[b][1,8]naphtyridine-3-carboxylique [French] [ACD/IUPAC Name]
Benzo[b][1,8]naphthyridine-3-carboxylic acid, 8-(3-amino-3-methyl-1-azetidinyl)-7-fluoro-1,4-dihydro-1-methyl-4-oxo- [ACD/Index Name]
149105-53-3 [RN]
8-(3-Amino-3-methylazetidin-1-yl)-7-fluoro-1-methyl-4-oxo-1,4-dihydrobenzo[b][1,8]naphthyridine-3-carboxylic acid
8-(3-AMINO-3-METHYLAZETIDIN-1-YL)-7-FLUORO-1-METHYL-4-OXO-1H,4H-BENZO[B]1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID
8-(3-AMINO-3-METHYLAZETIDIN-1-YL)-7-FLUORO-1-METHYL-4-OXOBENZO[B]1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID
Benzo(b)(1,8)naphthyridine-3-carboxylic acid, 8-(3-amino-3-methyl-1-azetidinyl)-7-fluoro-1,4-dihydro-1-methyl-4-oxo-
Benzo[b][1,8]naphthyridine-3-carboxylicacid, 8-(3-amino-3-methyl-1-azetidinyl)-7-fluoro-1,4-dihydro-1-methyl-4-oxo-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RPR-102341 [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: 554.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 289.0±30.1 °C
Index of Refraction: 1.689
Molar Refractivity: 92.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): -1.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 100 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 70.1±3.0 dyne/cm
Molar Volume: 241.7±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) =  -1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-014  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  1.507e+005
       log Kow used: -1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3172e+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 :   1.75E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.988E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.21  (KowWin est)
  Log Kaw used:  -17.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2168
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0565  (months      )
   Biowin4 (Primary Survey Model) :   3.0108  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0355
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3689
 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):  1.8E-008 Pa (1.35E-010 mm Hg)
  Log Koa (Koawin est  ): 15.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  167 
       Octanol/air (Koa) model:  2.11E+003 
   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 = 203.7345 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.849000 E-17 cm3/molecule-sec
      Half-Life =     1.350 Days (at 7E11 mol/cm3)
      Half-Life =     32.396 Hrs
   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    :  1008
      Log Koc:  3.003 

 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: -1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.316E+015  hours   (2.632E+014 days)
    Half-Life from Model Lake :  6.89E+016  hours   (2.871E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.47e-008       1.21         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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