ChemSpider 2D Image | 2-(6-Chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide | C22H22ClNO6

2-(6-Chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

  • Molecular FormulaC22H22ClNO6
  • Average mass431.866 Da
  • Monoisotopic mass431.113556 Da
  • ChemSpider ID4854041

More details:

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

2-(6-Chlor-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-(6-Chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide [ACD/IUPAC Name]
2-(6-Chloro-7-hydroxy-4-méthyl-2-oxo-2H-chromén-3-yl)-N-[2-(3,4-diméthoxyphényl)éthyl]acétamide [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetamide, 6-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-7-hydroxy-4-methyl-2-oxo- [ACD/Index Name]
2-(6-Chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(3,4-dimethoxy-phenyl)-ethyl]-acetamide
2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
853897-95-7 [RN]
MFCD06439619

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 677.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.1±3.0 kJ/mol
    Flash Point: 363.6±31.5 °C
    Index of Refraction: 1.593
    Molar Refractivity: 111.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 311.86
    ACD/KOC (pH 5.5): 2057.14
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 34.33
    ACD/KOC (pH 7.4): 226.43
    Polar Surface Area: 94 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 328.7±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-016  (Modified Grain method)
    Subcooled liquid VP: 5.7E-013 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):  17.03
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.331 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.260E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -17.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1782
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9895  (months      )
   Biowin4 (Primary Survey Model) :   3.6191  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4440
   Biowin6 (MITI Non-Linear Model):   0.0910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3111
 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):  7.6E-011 Pa (5.7E-013 mm Hg)
  Log Koa (Koawin est  ): 20.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E+004 
       Octanol/air (Koa) model:  4.48E+007 
   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 = 108.1507 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.187 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.175E+004
      Log Koc:  4.714 

 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 = 1.677 (BCF = 47.52)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.374E+015  hours   (3.073E+014 days)
    Half-Life from Model Lake : 8.045E+016  hours   (3.352E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       2.52e-006       0.274        1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.32            1.3e+004     0          
     Persistence Time: 2.72e+003 hr

    Click to predict properties on the Chemicalize site


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