ChemSpider 2D Image | 6-Ethyl-7-[(3-methylbenzyl)oxy]-3-(4-methyl-1,3-thiazol-2-yl)-4H-chromen-4-one | C23H21NO3S

6-Ethyl-7-[(3-methylbenzyl)oxy]-3-(4-methyl-1,3-thiazol-2-yl)-4H-chromen-4-one

  • Molecular FormulaC23H21NO3S
  • Average mass391.483 Da
  • Monoisotopic mass391.124207 Da
  • ChemSpider ID3501293

More details:

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

4H-1-Benzopyran-4-one, 6-ethyl-7-[(3-methylphenyl)methoxy]-3-(4-methyl-2-thiazolyl)- [ACD/Index Name]
6-Ethyl-7-[(3-methylbenzyl)oxy]-3-(4-methyl-1,3-thiazol-2-yl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
6-Ethyl-7-[(3-methylbenzyl)oxy]-3-(4-methyl-1,3-thiazol-2-yl)-4H-chromen-4-one [ACD/IUPAC Name]
6-Éthyl-7-[(3-méthylbenzyl)oxy]-3-(4-méthyl-1,3-thiazol-2-yl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
374545-15-0 [RN]
6-ethyl-3-(4-methyl(1,3-thiazol-2-yl))-7-[(3-methylphenyl)methoxy]chromen-4-one
6-Ethyl-7-(3-methyl-benzyloxy)-3-(4-methyl-thiazol-2-yl)-chromen-4-one
6-ethyl-7-[(3-methylphenyl)methoxy]-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

ZINC04822549 [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: 562.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.9±32.9 °C
    Index of Refraction: 1.630
    Molar Refractivity: 111.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.33
    ACD/LogD (pH 5.5): 5.25
    ACD/BCF (pH 5.5): 5744.43
    ACD/KOC (pH 5.5): 17075.87
    ACD/LogD (pH 7.4): 5.25
    ACD/BCF (pH 7.4): 5748.03
    ACD/KOC (pH 7.4): 17086.58
    Polar Surface Area: 77 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 312.0±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-011  (Modified Grain method)
    Subcooled liquid VP: 6.28E-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):  0.01116
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.119E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -11.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9958
   Biowin2 (Non-Linear Model)     :   0.9617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9708  (months      )
   Biowin4 (Primary Survey Model) :   3.2093  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0913
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8935
 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):  8.37E-007 Pa (6.28E-009 mm Hg)
  Log Koa (Koawin est  ): 17.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58 
       Octanol/air (Koa) model:  7.38E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.4857 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.959E+005
      Log Koc:  5.292 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.411 (BCF = 2576)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.29E+009  hours   (2.204E+008 days)
    Half-Life from Model Lake : 5.771E+010  hours   (2.404E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.56  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       0.000107        0.765        1000       
   Water     1.67            1.44e+003    1000       
   Soil      45.3            2.88e+003    1000       
   Sediment  53              1.3e+004     0          
     Persistence Time: 5.75e+003 hr

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