ChemSpider 2D Image | MFCD00710571 | C19H19NO4S

MFCD00710571

  • Molecular FormulaC19H19NO4S
  • Average mass357.423 Da
  • Monoisotopic mass357.103485 Da
  • ChemSpider ID852798

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

2-Methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propyl-4H-chromen-7-yl acetate [ACD/IUPAC Name]
2-Methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propyl-4H-chromen-7-yl-acetat [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 7-(acetyloxy)-2-methyl-3-(4-methyl-2-thiazolyl)-6-propyl- [ACD/Index Name]
Acétate de 2-méthyl-3-(4-méthyl-1,3-thiazol-2-yl)-4-oxo-6-propyl-4H-chromén-7-yle [French] [ACD/IUPAC Name]
MFCD00710571
[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-6-propylchromen-7-yl] acetate
299952-22-0 [RN]
2-methyl-3-(4-methyl(1,3-thiazol-2-yl))-4-oxo-6-propylchromen-7-yl acetate
2-methyl-3-(4-methylthiazol-2-yl)-4-oxo-6-propyl-4H-chromen-7-yl acetate
ACETIC ACID 2-ME-3-(4-METHYL-THIAZOL-2-YL)-4-OXO-6-PROPYL-4H-CHROMEN-7-YL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0036502 [DBID]
UNM000000525001 [DBID]
ZINC00630421 [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: 515.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.5±32.9 °C
    Index of Refraction: 1.591
    Molar Refractivity: 95.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 848.66
    ACD/KOC (pH 5.5): 4344.27
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 849.15
    ACD/KOC (pH 7.4): 4346.76
    Polar Surface Area: 94 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 283.2±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-009  (Modified Grain method)
    Subcooled liquid VP: 1.02E-007 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):  0.5112
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3882 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 :   1.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.260E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -10.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9996
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3192  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3666
   Biowin6 (MITI Non-Linear Model):   0.1034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1985
 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):  1.36E-005 Pa (1.02E-007 mm Hg)
  Log Koa (Koawin est  ): 15.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  310 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.3461 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.851 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
   Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2784
      Log Koc:  3.445 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.135E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.124  days   
  Kb Half-Life at pH 7:      11.243  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.101 (BCF = 126.3)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.064E+009  hours   (4.435E+007 days)
    Half-Life from Model Lake : 1.161E+010  hours   (4.838E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       8.54e-005       0.206        1000       
   Water     9.34            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  11.8            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

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