ChemSpider 2D Image | N-(5-Chloro-2,4-dimethoxyphenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide | C20H18ClNO6

N-(5-Chloro-2,4-dimethoxyphenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

  • Molecular FormulaC20H18ClNO6
  • Average mass403.813 Da
  • Monoisotopic mass403.082275 Da
  • ChemSpider ID1434187

More details:

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

Acetamide, N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]- [ACD/Index Name]
N-(5-Chlor-2,4-dimethoxyphenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2,4-dimethoxyphenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide [ACD/IUPAC Name]
N-(5-Chloro-2,4-diméthoxyphényl)-2-[(4-méthyl-2-oxo-2H-chromén-7-yl)oxy]acétamide [French] [ACD/IUPAC Name]
880452-72-2 [RN]
N-(5-Chloro-2,4-dimethoxy-phenyl)-2-(4-methyl-2-oxo-2H-chromen-7-yloxy)-acetamide
N-(5-chloro-2,4-dimethoxyphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide

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

ZINC02212865 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 629.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±3.0 kJ/mol
    Flash Point: 334.4±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 103.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 498.42
    ACD/KOC (pH 5.5): 2968.44
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 498.39
    ACD/KOC (pH 7.4): 2968.30
    Polar Surface Area: 83 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 296.5±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-013  (Modified Grain method)
    Subcooled liquid VP: 1.71E-010 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):  87.03
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.456E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -11.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6737
   Biowin2 (Non-Linear Model)     :   0.9568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0613  (months      )
   Biowin4 (Primary Survey Model) :   3.6787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4711
   Biowin6 (MITI Non-Linear Model):   0.0667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5611
 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):  2.28E-008 Pa (1.71E-010 mm Hg)
  Log Koa (Koawin est  ): 13.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  132 
       Octanol/air (Koa) model:  6.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.0074 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.308 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   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    :  122.1
      Log Koc:  2.087 

 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 = 0.673 (BCF = 4.709)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.139E+010  hours   (8.913E+008 days)
    Half-Life from Model Lake : 2.334E+011  hours   (9.723E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.0035          0.696        1000       
   Water     28.9            1.44e+003    1000       
   Soil      71              2.88e+003    1000       
   Sediment  0.0907          1.3e+004     0          
     Persistence Time: 1.58e+003 hr

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