ChemSpider 2D Image | (3R)-10-(2,6-Dimethyl-4-pyridinyl)-9-fluoro-3-methyl-7-oxo-2,3-dihydro-7H-[1,4]thiazino[2,3,4-ij]quinoline-6-carboxylic acid | C20H17FN2O3S

(3R)-10-(2,6-Dimethyl-4-pyridinyl)-9-fluoro-3-methyl-7-oxo-2,3-dihydro-7H-[1,4]thiazino[2,3,4-ij]quinoline-6-carboxylic acid

  • Molecular FormulaC20H17FN2O3S
  • Average mass384.424 Da
  • Monoisotopic mass384.094391 Da
  • ChemSpider ID8244123
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3R)-10-(2,6-Dimethyl-4-pyridinyl)-9-fluor-3-methyl-7-oxo-2,3-dihydro-7H-[1,4]thiazino[2,3,4-ij]chinolin-6-carbonsäure [German] [ACD/IUPAC Name]
(3R)-10-(2,6-Dimethyl-4-pyridinyl)-9-fluoro-3-methyl-7-oxo-2,3-dihydro-7H-[1,4]thiazino[2,3,4-ij]quinoline-6-carboxylic acid [ACD/IUPAC Name]
7H-1,4-Thiazino[2,3,4-ij]quinoline-6-carboxylic acid, 10-(2,6-dimethyl-4-pyridinyl)-9-fluoro-2,3-dihydro-3-methyl-7-oxo-, (3R)- [ACD/Index Name]
Acide (3R)-10-(2,6-diméthyl-4-pyridinyl)-9-fluoro-3-méthyl-7-oxo-2,3-dihydro-7H-[1,4]thiazino[2,3,4-ij]quinoléine-6-carboxylique [French] [ACD/IUPAC Name]
(R)-9-(2,6-Dimethyl-pyridin-4-yl)-8-fluoro-3-methyl-6-oxo-2,3-dihydro-6H-1-thia-3a-aza-phenalene-5-carboxylic acid
155905-39-8 [RN]
CHEMBL49545

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

Density: 1.5±0.1 g/cm3
Boiling Point: 544.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 283.2±30.1 °C
Index of Refraction: 1.697
Molar Refractivity: 100.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 13.42
ACD/KOC (pH 5.5): 148.58
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.07
Polar Surface Area: 96 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 73.2±5.0 dyne/cm
Molar Volume: 260.1±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-012  (Modified Grain method)
    Subcooled liquid VP: 1.46E-009 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):  4.196
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.51E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.355E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -16.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4164
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6661  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2261  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0872
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0663
 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):  1.95E-007 Pa (1.46E-009 mm Hg)
  Log Koa (Koawin est  ): 20.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.4 
       Octanol/air (Koa) model:  7.85E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.2069 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.903 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    :  2461
      Log Koc:  3.391 

 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: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.51E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.763E+015  hours   (7.347E+013 days)
    Half-Life from Model Lake : 1.924E+016  hours   (8.015E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       1.05e-009       5.6          1000       
   Water     4.12            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.47            3.89e+004    0          
     Persistence Time: 8.06e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement