ChemSpider 2D Image | N-(4-Chlorobenzyl)-2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide | C21H20ClNO5

N-(4-Chlorobenzyl)-2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

  • Molecular FormulaC21H20ClNO5
  • Average mass401.840 Da
  • Monoisotopic mass401.102997 Da
  • ChemSpider ID2251061

More details:

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

2H-1-Benzopyran-3-acetamide, N-[(4-chlorophenyl)methyl]-5,7-dimethoxy-4-methyl-2-oxo- [ACD/Index Name]
N-(4-Chlorbenzyl)-2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamid [German] [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-2-(5,7-diméthoxy-4-méthyl-2-oxo-2H-chromén-3-yl)acétamide [French] [ACD/IUPAC Name]
853896-33-0 [RN]
MFCD06439464
N-(4-Chloro-benzyl)-2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-acetamide
N-[(4-chlorophenyl)methyl]-2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamide

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

ZINC04540663 [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: 655.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.6±3.0 kJ/mol
    Flash Point: 350.4±31.5 °C
    Index of Refraction: 1.583
    Molar Refractivity: 104.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 995.43
    ACD/KOC (pH 5.5): 4870.54
    ACD/LogD (pH 7.4): 4.25
    ACD/BCF (pH 7.4): 995.43
    ACD/KOC (pH 7.4): 4870.54
    Polar Surface Area: 74 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 313.7±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-013  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  2.549
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6154 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.438E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -13.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0220
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0743  (months      )
   Biowin4 (Primary Survey Model) :   3.6913  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4279
   Biowin6 (MITI Non-Linear Model):   0.0968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3988
 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-008 Pa (1.43E-010 mm Hg)
  Log Koa (Koawin est  ): 16.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  157 
       Octanol/air (Koa) model:  1.96E+004 
   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 = 250.3251 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.697E+004
      Log Koc:  4.230 

 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 = 2.066 (BCF = 116.5)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.863E+011  hours   (4.109E+010 days)
    Half-Life from Model Lake : 1.076E+013  hours   (4.483E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       6.06e-005       0.238        1000       
   Water     9.09            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.982           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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