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Search term: 113046-72-3 (Found by approved synonym)
ChemSpider 2D Image | Ethyl-6,7-difluor-1-methyl-4-oxo-4H-[1,3]thiazeto[3,2-a]chinolin-3-carboxylat | C14H11F2NO3S

Ethyl-6,7-difluor-1-methyl-4-oxo-4H-[1,3]thiazeto[3,2-a]chinolin-3-carboxylat

  • Molecular FormulaC14H11F2NO3S
  • Average mass311.304 Da
  • Monoisotopic mass311.042755 Da
  • ChemSpider ID8556183

More details:

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

113028-84-5 [RN]
113046-72-3 [RN]
1H,4H-[1,3]Thiazeto[3,2-a]quinoline-3-carboxylic acid, 6,7-difluoro-1-methyl-4-oxo-, ethyl ester [ACD/Index Name]
6,7-Difluoro-1-méthyl-4-oxo-4H-[1,3]thiazéto[3,2-a]quinoléine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
6,7-Difluoro-1-methyl-4-oxo-4H-2-th; ia-8b-aza-cyclobuta[a]naphthalene-3; -carboxylic acid ethyl ester
ethyl 6,7-difluoro-1-methyl-4-oxo-1,4-dihydro-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
ethyl 6,7-difluoro-1-methyl-4-oxo-1H,4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
Ethyl 6,7-difluoro-1-methyl-4-oxo-4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate [ACD/IUPAC Name]
Ethyl-6,7-difluor-1-methyl-4-oxo-4H-[1,3]thiazeto[3,2-a]chinolin-3-carboxylat
Ethyl-6,7-difluor-1-methyl-4-oxo-4H-[1,3]thiazeto[3,2-a]chinolin-3-carboxylat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 436.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 218.0±28.7 °C
    Index of Refraction: 1.625
    Molar Refractivity: 73.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 69.64
    ACD/KOC (pH 5.5): 725.69
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 69.64
    ACD/KOC (pH 7.4): 725.69
    Polar Surface Area: 72 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 55.7±5.0 dyne/cm
    Molar Volume: 207.0±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8E-007  (Modified Grain method)
    Subcooled liquid VP: 1.89E-005 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):  13.4
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  533.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.445E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -4.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0449
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5603  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3443  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2765
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7434
 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):  0.00252 Pa (1.89E-005 mm Hg)
  Log Koa (Koawin est  ): 8.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00119 
       Octanol/air (Koa) model:  2.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0412 
       Mackay model           :  0.087 
       Octanol/air (Koa) model:  0.00221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8033 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.300 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): 0.0641 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  215.2
      Log Koc:  2.333 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.071 (BCF = 11.78)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1940  hours   (80.83 days)
    Half-Life from Model Lake : 2.131E+004  hours   (888 days)

 Removal In Wastewater Treatment:
    Total removal:              10.79  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.59  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0489          4.47         1000       
   Water     7.85            4.32e+003    1000       
   Soil      91.5            8.64e+003    1000       
   Sediment  0.629           3.89e+004    0          
     Persistence Time: 4.07e+003 hr

    Click to predict properties on the Chemicalize site


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