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Search term: LHFGKSNSZPZEPC (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 7-(3-Amino-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)-1,4-dihydro-3-quinolinecarboxylic acid | C18H17F4N3O3

7-(3-Amino-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)-1,4-dihydro-3-quinolinecarboxylic acid

  • Molecular FormulaC18H17F4N3O3
  • Average mass399.340 Da
  • Monoisotopic mass399.120605 Da
  • ChemSpider ID129857

More details:

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

3-Quinolinecarboxylic acid, 1,4-dihydro-7-(3-amino-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)-
3-Quinolinecarboxylic acid, 7-(3-amino-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-8-(trifluoromethyl)- [ACD/Index Name]
7-(3-Amino-1-pyrrolidinyl)-1-cyclopropyl-6-fluor-4-oxo-8-(trifluormethyl)-1,4-dihydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
7-(3-Amino-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)-1,4-dihydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
Acide 7-(3-amino-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluorométhyl)-1,4-dihydro-3-quinoléinecarboxylique [French] [ACD/IUPAC Name]
118829-10-0 [RN]
3-QUINOLINECARBOXYLIC ACID,1,4-DIHYDRO-7-(3-AMINO-1-PYRROLIDINYL)-1-CYCLOPROPYL-6-FLUORO-4-OXO-8- (TRIFLUOROMETHYL)-
7-(3-Amino-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-8-(trifluoromethyl)-3-quinolinecarboxylic acid
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-8-(trifluoromethyl)-1,4-dihydroquinoline-3-carboxylic acid
7-(3-Amino-pyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-8-trifluoromethyl-1,4-dihydro-quinoline-3-carboxylic acid
More...

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

AIDS030756 [DBID]
AIDS-030756 [DBID]
BRN 4913428 [DBID]
PD 131199 [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: 566.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 296.4±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): -2.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 254.1±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-013  (Modified Grain method)
    Subcooled liquid VP: 5.64E-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):  1272
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  187.18 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 :   2.68E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -15.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9502
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2537  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8413  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1060
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0316
 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):  7.52E-008 Pa (5.64E-010 mm Hg)
  Log Koa (Koawin est  ): 16.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.9 
       Octanol/air (Koa) model:  1.82E+004 
   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 =  39.6923 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.234 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  308.7
      Log Koc:  2.490 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.366E+014  hours   (1.819E+013 days)
    Half-Life from Model Lake : 4.763E+015  hours   (1.984E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       8.74e-008       6.21         1000       
   Water     48.3            4.32e+003    1000       
   Soil      51.6            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.66e+003 hr

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