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

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

  • Molecular FormulaC19H16ClNO4
  • Average mass357.788 Da
  • Monoisotopic mass357.076782 Da
  • ChemSpider ID919332

More details:

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

Acetamide, N-[(4-chlorophenyl)methyl]-2-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]- [ACD/Index Name]
N-(4-Chlorbenzyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamid [German] [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-2-[(4-méthyl-2-oxo-2H-chromén-7-yl)oxy]acétamide [French] [ACD/IUPAC Name]
446855-46-5 [RN]
AC1LL3E4
AGN-PC-0K07EV
HMS1408K21
MolPort-002-000-015
N-(4-Chloro-benzyl)-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 05153004 [DBID]
Enamine_005169 [DBID]
ZINC00790633 [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: 630.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 335.1±31.5 °C
    Index of Refraction: 1.607
    Molar Refractivity: 93.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 252.32
    ACD/KOC (pH 5.5): 1823.60
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 252.32
    ACD/KOC (pH 7.4): 1823.59
    Polar Surface Area: 65 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 270.7±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.28  (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):  90.05
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  210.37 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 :   5.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.958E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -9.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4318
   Biowin2 (Non-Linear Model)     :   0.3217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2792  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1775
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9562
 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  ): 11.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.7 
       Octanol/air (Koa) model:  0.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.1260 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    :  1917
      Log Koc:  3.283 

 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 = 0.914 (BCF = 8.209)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.193E+008  hours   (9.138E+006 days)
    Half-Life from Model Lake : 2.392E+009  hours   (9.968E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.0212          0.75         1000       
   Water     25              900          1000       
   Soil      74.9            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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