ChemSpider 2D Image | Ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(1-piperidinylmethyl)-4H-chromene-2-carboxylate | C27H28N2O5S

Ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(1-piperidinylmethyl)-4H-chromene-2-carboxylate

  • Molecular FormulaC27H28N2O5S
  • Average mass492.587 Da
  • Monoisotopic mass492.171906 Da
  • ChemSpider ID1292305

More details:

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

3-(1,3-Benzothiazol-2-yl)-6-éthyl-7-hydroxy-4-oxo-8-(1-pipéridinylméthyl)-4H-chromène-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-1-Benzopyran-2-carboxylic acid, 3-(2-benzothiazolyl)-6-ethyl-7-hydroxy-4-oxo-8-(1-piperidinylmethyl)-, ethyl ester [ACD/Index Name]
Ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(1-piperidinylmethyl)-4H-chromene-2-carboxylate [ACD/IUPAC Name]
ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(piperidin-1-ylmethyl)-4H-chromene-2-carboxylate
Ethyl-3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(1-piperidinylmethyl)-4H-chromen-2-carboxylat [German] [ACD/IUPAC Name]
3-(1,3-benzothiazol-2-yl)-2-(ethoxycarbonyl)-6-ethyl-4-oxo-8-(piperidinium-1-ylmethyl)-4H-chromen-7-olate
3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate
3-Benzothiazol-2-yl-6-ethyl-7-hydroxy-4-oxo-8-piperidin-1-ylmethyl-4H-chromene-2-carboxylic acid ethyl ester
433700-24-4 [RN]
ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-oxo-8-(piperidin-1-ylmethyl)chromene-2-carboxylate
More...

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

MLS000575727 [DBID]
SMR000196762 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 653.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.7±3.0 kJ/mol
    Flash Point: 348.7±34.3 °C
    Index of Refraction: 1.660
    Molar Refractivity: 135.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 3.41
    ACD/KOC (pH 5.5): 15.59
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 8.28
    ACD/KOC (pH 7.4): 37.84
    Polar Surface Area: 117 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 63.4±3.0 dyne/cm
    Molar Volume: 365.8±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-016  (Modified Grain method)
    Subcooled liquid VP: 1.95E-013 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):  0.6931
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.516E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -18.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7912
   Biowin2 (Non-Linear Model)     :   0.7598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8969  (months      )
   Biowin4 (Primary Survey Model) :   3.1041  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0387
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5396
 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):  2.6E-011 Pa (1.95E-013 mm Hg)
  Log Koa (Koawin est  ): 24.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+005 
       Octanol/air (Koa) model:  5.45E+011 
   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 = 151.2993 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.848 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   126.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  8.301E+005
      Log Koc:  5.919 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.237E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.521  years  
  Kb Half-Life at pH 7:      35.212  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.652 (BCF = 449)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.274E+017  hours   (1.781E+016 days)
    Half-Life from Model Lake : 4.663E+018  hours   (1.943E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       9.23e-008       0.193        1000       
   Water     4.3             1.44e+003    1000       
   Soil      62.9            2.88e+003    1000       
   Sediment  32.8            1.3e+004     0          
     Persistence Time: 4.18e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement