ChemSpider 2D Image | 5-Amino-7-[(3R,4S)-3-(1-aminocyclopropyl)-4-fluoro-1-pyrrolidinyl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid | C21H23F3N4O3

5-Amino-7-[(3R,4S)-3-(1-aminocyclopropyl)-4-fluoro-1-pyrrolidinyl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid

  • Molecular FormulaC21H23F3N4O3
  • Average mass436.427 Da
  • Monoisotopic mass436.172211 Da
  • ChemSpider ID431822

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-Quinolinecarboxylic acid, 5-amino-7-[(3R,4S)-3-(1-aminocyclopropyl)-4-fluoro-1-pyrrolidinyl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-1,4-dihydro-8-methyl-4-oxo- [ACD/Index Name]
5-Amino-7-[(3R,4S)-3-(1-aminocyclopropyl)-4-fluor-1-pyrrolidinyl]-6-fluor-1-[(1R,2S)-2-fluorcyclopropyl]-8-methyl-4-oxo-1,4-dihydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
5-Amino-7-[(3R,4S)-3-(1-aminocyclopropyl)-4-fluoro-1-pyrrolidinyl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
Acide 5-amino-7-[(3R,4S)-3-(1-aminocyclopropyl)-4-fluoro-1-pyrrolidinyl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-méthyl-4-oxo-1,4-dihydro-3-quinoléinecarboxylique [French] [ACD/IUPAC Name]
5-amino-7-((3R,4S)-3-(1-aminocyclopropyl)-4-fluoropyrrolidin-1-yl)-6-fluoro-1-((1R,2S)-2-fluorocyclopropyl)-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
5-amino-7-[(3R,4S)-3-(1-aminocyclopropyl)-4-fluoropyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
5-Amino-7-[(R)-3-((S)-1-amino-cyclopropyl)-4-fluoro-pyrrolidin-1-yl]-6-fluoro-1-(2-fluoro-cyclopropyl)-8-methyl-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid

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

AIDS122822 [DBID]
AIDS-122822 [DBID]
DQ-113 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 685.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.6±3.0 kJ/mol
Flash Point: 368.6±31.5 °C
Index of Refraction: 1.671
Molar Refractivity: 104.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -0.12
ACD/LogD (pH 5.5): -1.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.35
Polar Surface Area: 113 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 72.4±5.0 dyne/cm
Molar Volume: 279.9±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-015  (Modified Grain method)
    Subcooled liquid VP: 5.5E-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):  1482
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.021E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -19.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8104
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2628  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7318  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2656
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8411
 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):  7.33E-010 Pa (5.5E-012 mm Hg)
  Log Koa (Koawin est  ): 20.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09E+003 
       Octanol/air (Koa) model:  4.55E+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 = 215.7795 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 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    :  368
      Log Koc:  2.566 

 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: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.496E+018  hours   (1.04E+017 days)
    Half-Life from Model Lake : 2.723E+019  hours   (1.135E+018 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       1.86e-009       1.18         1000       
   Water     51.2            4.32e+003    1000       
   Soil      48.7            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.58e+003 hr

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