ChemSpider 2D Image | 7-[2-(4-Chlorophenyl)-2-oxoethoxy]-3-ethyl-4-methyl-2H-chromen-2-one | C20H17ClO4

7-[2-(4-Chlorophenyl)-2-oxoethoxy]-3-ethyl-4-methyl-2H-chromen-2-one

  • Molecular FormulaC20H17ClO4
  • Average mass356.800 Da
  • Monoisotopic mass356.081543 Da
  • ChemSpider ID2646422

More details:

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

2H-1-Benzopyran-2-one, 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-ethyl-4-methyl- [ACD/Index Name]
7-[2-(4-Chlorophenyl)-2-oxoethoxy]-3-ethyl-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
7-[2-(4-Chlorophényl)-2-oxoéthoxy]-3-éthyl-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-[2-(4-Chlorphenyl)-2-oxoethoxy]-3-ethyl-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
670243-85-3 [RN]
7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-ethyl-4-methylchromen-2-one
7-[2-(4-Chloro-phenyl)-2-oxo-ethoxy]-3-ethyl-4-methyl-chromen-2-one
AC1MOWZ8
AGN-PC-0KTS5E
AKOS016357210
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04043672 [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: 543.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 208.0±29.1 °C
    Index of Refraction: 1.587
    Molar Refractivity: 95.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.25
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2523.22
    ACD/KOC (pH 5.5): 9477.98
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2523.22
    ACD/KOC (pH 7.4): 9477.98
    Polar Surface Area: 53 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 282.5±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-010  (Modified Grain method)
    Subcooled liquid VP: 5.74E-008 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):  8.405
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.818 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 :   5.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.284E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -5.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2289
   Biowin2 (Non-Linear Model)     :   0.0203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3131  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2708
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7529
 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):  7.65E-006 Pa (5.74E-008 mm Hg)
  Log Koa (Koawin est  ): 8.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.392 
       Octanol/air (Koa) model:  0.000236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.0185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.4485 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.569 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    38.272499 E-17 cm3/molecule-sec
      Half-Life =     0.030 Days (at 7E11 mol/cm3)
      Half-Life =     43.118 Min
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  914
      Log Koc:  2.961 

 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 = 1.008 (BCF = 10.19)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.127E+004  hours   (886.3 days)
    Half-Life from Model Lake : 2.322E+005  hours   (9675 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.0186          0.416        1000       
   Water     18.4            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.853           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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