ChemSpider 2D Image | 6-Chloro-7-methoxy-3-{2-[3-(4-methoxyphenyl)-4-thiomorpholinyl]-2-oxoethyl}-4-methyl-2H-chromen-2-one | C24H24ClNO5S

6-Chloro-7-methoxy-3-{2-[3-(4-methoxyphenyl)-4-thiomorpholinyl]-2-oxoethyl}-4-methyl-2H-chromen-2-one

  • Molecular FormulaC24H24ClNO5S
  • Average mass473.969 Da
  • Monoisotopic mass473.106384 Da
  • ChemSpider ID21369905

More details:

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

2H-1-Benzopyran-2-one, 6-chloro-7-methoxy-3-[2-[3-(4-methoxyphenyl)-4-thiomorpholinyl]-2-oxoethyl]-4-methyl- [ACD/Index Name]
6-Chlor-7-methoxy-3-{2-[3-(4-methoxyphenyl)-4-thiomorpholinyl]-2-oxoethyl}-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
6-Chloro-7-methoxy-3-{2-[3-(4-methoxyphenyl)-4-thiomorpholinyl]-2-oxoethyl}-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
6-Chloro-7-méthoxy-3-{2-[3-(4-méthoxyphényl)-4-thiomorpholinyl]-2-oxoéthyl}-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
1040715-54-5 [RN]
6-chloro-7-methoxy-3-[2-[3-(4-methoxyphenyl)thiomorpholin-4-yl]-2-oxoethyl]-4-methylchromen-2-one
6-chloro-7-methoxy-3-{2-[3-(4-methoxyphenyl)thiomorpholin-4-yl]-2-oxoethyl}-4-methyl-2H-chromen-2-one
6-Chloro-7-methoxy-3-{2-[3-(4-methoxy-phenyl)-thiomorpholin-4-yl]-2-oxo-ethyl}-4-methyl-chromen-2-one

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 690.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.1±3.0 kJ/mol
    Flash Point: 371.2±31.5 °C
    Index of Refraction: 1.605
    Molar Refractivity: 124.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 5.27
    ACD/BCF (pH 5.5): 5948.94
    ACD/KOC (pH 5.5): 17512.00
    ACD/LogD (pH 7.4): 5.27
    ACD/BCF (pH 7.4): 5948.94
    ACD/KOC (pH 7.4): 17512.00
    Polar Surface Area: 90 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 361.5±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-014  (Modified Grain method)
    Subcooled liquid VP: 2.3E-011 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):  0.2742
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10601 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -15.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9876
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9149  (months      )
   Biowin4 (Primary Survey Model) :   3.5872  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3184
   Biowin6 (MITI Non-Linear Model):   0.0385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7184
 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):  3.07E-009 Pa (2.3E-011 mm Hg)
  Log Koa (Koawin est  ): 19.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  978 
       Octanol/air (Koa) model:  5.83E+006 
   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 = 122.0760 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.051 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  1.475E+005
      Log Koc:  5.169 

 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 = 2.531 (BCF = 339.4)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.82E+013  hours   (3.258E+012 days)
    Half-Life from Model Lake : 8.531E+014  hours   (3.555E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       5.38e-006       0.27         1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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