ChemSpider 2D Image | 3-(2-Methyl-1,3-thiazol-4-yl)-4-oxo-6-propyl-4H-chromen-7-yl N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycinate | C23H26N2O6S

3-(2-Methyl-1,3-thiazol-4-yl)-4-oxo-6-propyl-4H-chromen-7-yl N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycinate

  • Molecular FormulaC23H26N2O6S
  • Average mass458.527 Da
  • Monoisotopic mass458.151154 Da
  • ChemSpider ID1403331

More details:

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

3-(2-Methyl-1,3-thiazol-4-yl)-4-oxo-6-propyl-4H-chromen-7-yl N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycinate [ACD/IUPAC Name]
3-(2-Methyl-1,3-thiazol-4-yl)-4-oxo-6-propyl-4H-chromen-7-yl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycinat [German] [ACD/IUPAC Name]
Glycine, N-[(1,1-dimethylethoxy)carbonyl]-, 3-(2-methyl-4-thiazolyl)-4-oxo-6-propyl-4H-1-benzopyran-7-yl ester [ACD/Index Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}glycinate de 3-(2-méthyl-1,3-thiazol-4-yl)-4-oxo-6-propyl-4H-chromén-7-yle [French] [ACD/IUPAC Name]
[3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-6-propylchromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
298193-59-6 [RN]
3-(2-methyl(1,3-thiazol-4-yl))-4-oxo-6-propylchromen-7-yl 2-[(tert-butoxy)carbonylamino]acetate
3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-6-propyl-4H-chromen-7-yl N-(tert-butoxycarbonyl)glycinate
3-(2-methylthiazol-4-yl)-4-oxo-6-propyl-4H-chromen-7-yl 2-((tert-butoxycarbonyl)amino)acetate
AC1LWXNJ
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 641.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.7±3.0 kJ/mol
    Flash Point: 341.8±31.5 °C
    Index of Refraction: 1.578
    Molar Refractivity: 119.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.36
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 555.68
    ACD/KOC (pH 5.5): 3208.54
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 555.60
    ACD/KOC (pH 7.4): 3208.10
    Polar Surface Area: 132 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 360.1±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-011  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  0.06323
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.107E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -14.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8471
   Biowin2 (Non-Linear Model)     :   0.9434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8370  (months      )
   Biowin4 (Primary Survey Model) :   3.3732  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1459
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6599
 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):  2.72E-007 Pa (2.04E-009 mm Hg)
  Log Koa (Koawin est  ): 19.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11 
       Octanol/air (Koa) model:  1.89E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.6337 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.986 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.936E+004
      Log Koc:  4.287 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.237E+001  L/mol-sec
  Kb Half-Life at pH 8:      15.568  hours  
  Kb Half-Life at pH 7:       6.487  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.354 (BCF = 225.7)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.435E+013  hours   (1.431E+012 days)
    Half-Life from Model Lake : 3.747E+014  hours   (1.561E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       9.42e-008       1.58         1000       
   Water     5.92            1.44e+003    1000       
   Soil      73.5            2.88e+003    1000       
   Sediment  20.6            1.3e+004     0          
     Persistence Time: 3.58e+003 hr

    Click to predict properties on the Chemicalize site


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