ChemSpider 2D Image | N-(3-Acetylphenyl)-2-{[6-chloro-3-(2-hydroxypropyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamide | C23H22ClNO6

N-(3-Acetylphenyl)-2-{[6-chloro-3-(2-hydroxypropyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamide

  • Molecular FormulaC23H22ClNO6
  • Average mass443.877 Da
  • Monoisotopic mass443.113556 Da
  • ChemSpider ID3829730

More details:

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

Acetamide, N-(3-acetylphenyl)-2-[[6-chloro-3-(2-hydroxypropyl)-4-methyl-2-oxo-2H-1-benzopyran-7-yl]oxy]- [ACD/Index Name]
N-(3-acetylphenyl)-2-[[6-chloro-3-(2-hydroxypropyl)-4-methyl-2-oxo-1-benzopyran-7-yl]oxy]acetamide
N-(3-Acetylphenyl)-2-{[6-chlor-3-(2-hydroxypropyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamid [German] [ACD/IUPAC Name]
N-(3-Acetylphenyl)-2-{[6-chloro-3-(2-hydroxypropyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamide [ACD/IUPAC Name]
N-(3-Acétylphényl)-2-{[6-chloro-3-(2-hydroxypropyl)-4-méthyl-2-oxo-2H-chromén-7-yl]oxy}acétamide [French] [ACD/IUPAC Name]
797795-18-7 [RN]
N-(3-acetylphenyl)-2-[6-chloro-3-(2-hydroxypropyl)-2-keto-4-methyl-chromen-7-yl]oxy-acetamide
N-(3-Acetyl-phenyl)-2-[6-chloro-3-(2-hydroxy-propyl)-4-methyl-2-oxo-2H-chromen-7-yloxy]-acetamide
N-(3-acetylphenyl)-2-[6-chloro-3-(2-hydroxypropyl)-4-methyl-2-oxochromen-7-yl]oxyacetamide

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

MLS000594973 [DBID]
SMR000218230 [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: 715.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.8±3.0 kJ/mol
    Flash Point: 386.7±32.9 °C
    Index of Refraction: 1.616
    Molar Refractivity: 115.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 233.66
    ACD/KOC (pH 5.5): 1726.01
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 233.66
    ACD/KOC (pH 7.4): 1726.00
    Polar Surface Area: 102 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 330.0±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-018  (Modified Grain method)
    Subcooled liquid VP: 2.54E-015 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):  2.943
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.376 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.609E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -17.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0356
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1770  (months      )
   Biowin4 (Primary Survey Model) :   3.6607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4409
   Biowin6 (MITI Non-Linear Model):   0.0775
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9685
 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):  3.39E-013 Pa (2.54E-015 mm Hg)
  Log Koa (Koawin est  ): 20.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E+006 
       Octanol/air (Koa) model:  1.87E+008 
   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 =  64.1402 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.001 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    :  127.7
      Log Koc:  2.106 

 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 = 0.283 (BCF = 1.919)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.368E+016  hours   (9.865E+014 days)
    Half-Life from Model Lake : 2.583E+017  hours   (1.076E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.000182        0.288        1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.416           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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