ChemSpider 2D Image | N-(5-Chloro-2-methylphenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide | C19H16ClNO4

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

  • Molecular FormulaC19H16ClNO4
  • Average mass357.788 Da
  • Monoisotopic mass357.076782 Da
  • ChemSpider ID975450

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

Acetamide, N-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]- [ACD/Index Name]
N-(5-Chlor-2-methylphenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-methylphenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide [ACD/IUPAC Name]
N-(5-Chloro-2-méthylphényl)-2-[(4-méthyl-2-oxo-2H-chromén-7-yl)oxy]acétamide [French] [ACD/IUPAC Name]
505052-21-1 [RN]
AGN-PC-0K17O8
AKOS002479328
MCULE-9542311842
MolPort-001-909-749
N-(5-Chloro-2-methyl-phenyl)-2-(4-methyl-2-oxo-2H-chromen-7-yloxy)-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03108577 [DBID]
ZINC00895386 [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: 594.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 313.2±30.1 °C
    Index of Refraction: 1.634
    Molar Refractivity: 94.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 483.26
    ACD/KOC (pH 5.5): 2903.61
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 483.26
    ACD/KOC (pH 7.4): 2903.60
    Polar Surface Area: 65 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 264.8±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) =  2.17
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  550.27  (Adapted Stein & Brown method)
        Melting Pt (deg C):  236.08  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.57E-012  (Modified Grain method)
        Subcooled liquid VP: 1.43E-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):  78.16
           log Kow used: 2.17 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  29.774 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 :   1.73E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.560E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.17  (KowWin est)
      Log Kaw used:  -9.150  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.320
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4864
       Biowin2 (Non-Linear Model)     :   0.4578
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2044  (months      )
       Biowin4 (Primary Survey Model) :   3.5223  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2664
       Biowin6 (MITI Non-Linear Model):   0.0275
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2252
     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):  1.91E-007 Pa (1.43E-009 mm Hg)
      Log Koa (Koawin est  ): 11.320
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  15.7 
           Octanol/air (Koa) model:  0.0513 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.804 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 254.9688 E-12 cm3/molecule-sec
          Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.503 Hrs
       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): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  382.2
          Log Koc:  2.582 
    
     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 = 0.970 (BCF = 9.327)
           log Kow used: 2.17 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.402E+007  hours   (2.667E+006 days)
        Half-Life from Model Lake : 6.984E+008  hours   (2.91E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.44  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.34  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       0.0228          0.751        1000       
       Water     24.6            1.44e+003    1000       
       Soil      75.3            2.88e+003    1000       
       Sediment  0.121           1.3e+004     0          
         Persistence Time: 1.32e+003 hr
    
    
    
    
                        

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