ChemSpider 2D Image | 2-{[5-(Ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]amino}-2-oxoethyl 2-methyl-4-quinolinecarboxylate | C20H19N3O5S

2-{[5-(Ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]amino}-2-oxoethyl 2-methyl-4-quinolinecarboxylate

  • Molecular FormulaC20H19N3O5S
  • Average mass413.447 Da
  • Monoisotopic mass413.104553 Da
  • ChemSpider ID1113982

More details:

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

2-{[5-(Ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]amino}-2-oxoethyl 2-methyl-4-quinolinecarboxylate [ACD/IUPAC Name]
2-{[5-(Ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]amino}-2-oxoethyl-2-methyl-4-chinolincarboxylat [German] [ACD/IUPAC Name]
2-Méthyl-4-quinoléinecarboxylate de 2-{[5-(éthoxycarbonyl)-4-méthyl-1,3-thiazol-2-yl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 2-methyl-, 2-[[5-(ethoxycarbonyl)-4-methyl-2-thiazolyl]amino]-2-oxoethyl ester [ACD/Index Name]
2-{[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]amino}-2-oxoethyl 2-methylquinoline-4-carboxylate
2-Methyl-quinoline-4-carboxylic acid (5-ethoxycarbonyl-4-methyl-thiazol-2-ylcarbamoyl)-methyl ester
ethyl 4-methyl-2-[2-(2-methyl(4-quinolylcarbonyloxy))acetylamino]-1,3-thiazole-5-carboxylate

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

BAS 04381888 [DBID]
ZINC01160700 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.652
Molar Refractivity: 110.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 314.60
ACD/KOC (pH 5.5): 2071.71
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 40.04
ACD/KOC (pH 7.4): 263.67
Polar Surface Area: 136 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 301.8±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-013  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  1.144
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  954.91 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.400E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -18.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2186
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3620  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7775  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5195
   Biowin6 (MITI Non-Linear Model):   0.1768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6364
 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):  2.76E-008 Pa (2.07E-010 mm Hg)
  Log Koa (Koawin est  ): 22.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  109 
       Octanol/air (Koa) model:  2.56E+009 
   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 =  10.0635 E-12 cm3/molecule-sec
      Half-Life =     1.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6307
      Log Koc:  3.800 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E-001  L/mol-sec
  Kb Half-Life at pH 8:      61.439  days   
  Kb Half-Life at pH 7:       1.682  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.315 (BCF = 206.7)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.105E+016  hours   (2.544E+015 days)
    Half-Life from Model Lake :  6.66E+017  hours   (2.775E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       1.03e-009       25.5         1000       
   Water     11              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.16            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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