ChemSpider 2D Image | N-(3-Chlorophenyl)-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide | C19H16ClNO4

N-(3-Chlorophenyl)-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

  • Molecular FormulaC19H16ClNO4
  • Average mass357.788 Da
  • Monoisotopic mass357.076782 Da
  • ChemSpider ID4077221

More details:

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

2H-1-Benzopyran-3-acetamide, N-(3-chlorophenyl)-7-methoxy-4-methyl-2-oxo- [ACD/Index Name]
N-(3-Chlorophenyl)-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide [ACD/IUPAC Name]
N-(3-Chlorophényl)-2-(7-méthoxy-4-méthyl-2-oxo-2H-chromén-3-yl)acétamide [French] [ACD/IUPAC Name]
N-(3-Chlorphenyl)-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamid [German] [ACD/IUPAC Name]
902040-27-1 [RN]
N-(3-Chloro-phenyl)-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-acetamide
N-(3-chlorophenyl)-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide

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

ZINC06660269 [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: 593.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 312.7±30.1 °C
    Index of Refraction: 1.625
    Molar Refractivity: 94.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 1368.17
    ACD/KOC (pH 5.5): 6115.73
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1368.17
    ACD/KOC (pH 7.4): 6115.73
    Polar Surface Area: 65 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 267.6±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-012  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  4.683
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.951E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -11.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9110
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2298  (months      )
   Biowin4 (Primary Survey Model) :   3.6777  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4272
   Biowin6 (MITI Non-Linear Model):   0.1132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5854
 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):  1.56E-007 Pa (1.17E-009 mm Hg)
  Log Koa (Koawin est  ): 15.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.2 
       Octanol/air (Koa) model:  381 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.7513 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.840 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2817
      Log Koc:  3.450 

 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 = 2.072 (BCF = 118)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.766E+010  hours   (7.36E+008 days)
    Half-Life from Model Lake : 1.927E+011  hours   (8.029E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.000345        0.286        1000       
   Water     9.24            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.02            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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