ChemSpider 2D Image | 6-Ethyl-2-isopropyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl 2-methylpropanoate | C22H25NO4S

6-Ethyl-2-isopropyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl 2-methylpropanoate

  • Molecular FormulaC22H25NO4S
  • Average mass399.503 Da
  • Monoisotopic mass399.150421 Da
  • ChemSpider ID2165868

More details:

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

2-Méthylpropanoate de 6-éthyl-2-isopropyl-3-(4-méthyl-1,3-thiazol-2-yl)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
6-Ethyl-2-isopropyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl 2-methylpropanoate [ACD/IUPAC Name]
6-Ethyl-2-isopropyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, 6-ethyl-2-(1-methylethyl)-3-(4-methyl-2-thiazolyl)-4-oxo-4H-1-benzopyran-7-yl ester [ACD/Index Name]
[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-2-propan-2-ylchromen-7-yl] 2-methylpropanoate
2-isopropyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-ethyl-4h-chromen-7-yl 2-methylpropionate
308297-72-5 [RN]
6-ethyl-2-isopropyl-3-(4-methylthiazol-2-yl)-4-oxo-4H-chromen-7-yl isobutyrate
6-ethyl-3-(4-methyl(1,3-thiazol-2-yl))-2-(methylethyl)-4-oxochromen-7-yl 2-methylpropanoate
6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-2-(propan-2-yl)-4H-chromen-7-yl 2-methylpropanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04372088 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 535.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.3±32.9 °C
    Index of Refraction: 1.573
    Molar Refractivity: 109.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 5.05
    ACD/BCF (pH 5.5): 4022.90
    ACD/KOC (pH 5.5): 13232.81
    ACD/LogD (pH 7.4): 5.05
    ACD/BCF (pH 7.4): 4025.16
    ACD/KOC (pH 7.4): 13240.25
    Polar Surface Area: 94 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 332.2±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-010  (Modified Grain method)
    Subcooled liquid VP: 3.04E-008 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):  0.02079
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029842 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 :   2.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.965E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -10.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9796
   Biowin2 (Non-Linear Model)     :   0.9874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2262  (months      )
   Biowin4 (Primary Survey Model) :   3.4181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0914
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7154
 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):  4.05E-006 Pa (3.04E-008 mm Hg)
  Log Koa (Koawin est  ): 16.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  2.84E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.0148 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.807 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.846E+004
      Log Koc:  4.454 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.581E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.108  days   
  Kb Half-Life at pH 7:      31.080  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.123 (BCF = 1326)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.816E+008  hours   (2.007E+007 days)
    Half-Life from Model Lake : 5.254E+009  hours   (2.189E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.000245        0.363        1000       
   Water     2.29            1.44e+003    1000       
   Soil      48.7            2.88e+003    1000       
   Sediment  49              1.3e+004     0          
     Persistence Time: 5.21e+003 hr

    Click to predict properties on the Chemicalize site


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