ChemSpider 2D Image | 2-(4-Chlorophenoxy)-2-methyl-N-(2-oxo-2H-chromen-6-yl)propanamide | C19H16ClNO4

2-(4-Chlorophenoxy)-2-methyl-N-(2-oxo-2H-chromen-6-yl)propanamide

  • Molecular FormulaC19H16ClNO4
  • Average mass357.788 Da
  • Monoisotopic mass357.076782 Da
  • ChemSpider ID2268109

More details:






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

2-(4-Chlorophenoxy)-2-methyl-N-(2-oxo-2H-chromen-6-yl)propanamide [ACD/IUPAC Name]
2-(4-Chlorophénoxy)-2-méthyl-N-(2-oxo-2H-chromén-6-yl)propanamide [French] [ACD/IUPAC Name]
2-(4-Chlorphenoxy)-2-methyl-N-(2-oxo-2H-chromen-6-yl)propanamid [German] [ACD/IUPAC Name]
Propanamide, 2-(4-chlorophenoxy)-2-methyl-N-(2-oxo-2H-1-benzopyran-6-yl)- [ACD/Index Name]
2-(4-Chloro-phenoxy)-2-methyl-N-(2-oxo-2H-chromen-6-yl)-propionamide
2-(4-chlorophenoxy)-2-methyl-N-(2-oxochromen-6-yl)propanamide
501345-12-6 [RN]

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

ZINC04842785 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 597.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 315.0±30.1 °C
    Index of Refraction: 1.635
    Molar Refractivity: 94.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 308.49
    ACD/KOC (pH 5.5): 2105.75
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 308.49
    ACD/KOC (pH 7.4): 2105.75
    Polar Surface Area: 65 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 263.6±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) =  3.86
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  544.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  233.19  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.18E-011  (Modified Grain method)
        Subcooled liquid VP: 2.07E-009 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):  2.787
           log Kow used: 3.86 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.3217 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.18E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.993E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.86  (KowWin est)
      Log Kaw used:  -10.886  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.746
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7271
       Biowin2 (Non-Linear Model)     :   0.9611
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0176  (months      )
       Biowin4 (Primary Survey Model) :   3.5243  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4578
       Biowin6 (MITI Non-Linear Model):   0.1159
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0926
     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):  2.76E-007 Pa (2.07E-009 mm Hg)
      Log Koa (Koawin est  ): 14.746
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  10.9 
           Octanol/air (Koa) model:  137 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  27.1937 E-12 cm3/molecule-sec
          Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.720 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
          Half-Life =     0.546 Days (at 7E11 mol/cm3)
          Half-Life =     13.097 Hrs
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2367
          Log Koc:  3.374 
    
     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 = 2.275 (BCF = 188.5)
           log Kow used: 3.86 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.483E+009  hours   (1.451E+008 days)
        Half-Life from Model Lake : 3.799E+010  hours   (1.583E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              24.11  percent
        Total biodegradation:        0.27  percent
        Total sludge adsorption:    23.83  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       0.000989        5.49         1000       
       Water     8.7             1.44e+003    1000       
       Soil      89.4            2.88e+003    1000       
       Sediment  1.85            1.3e+004     0          
         Persistence Time: 2.88e+003 hr
    
    
    
    
                        

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