ChemSpider 2D Image | 2-[(6-chloro-4-ethyl-2-oxochromen-7-yl)oxy]propanoic acid | C14H13ClO5

2-[(6-chloro-4-ethyl-2-oxochromen-7-yl)oxy]propanoic acid

  • Molecular FormulaC14H13ClO5
  • Average mass296.703 Da
  • Monoisotopic mass296.045166 Da
  • ChemSpider ID575929

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

2-((6-Chloro-4-ethyl-2-oxo-2H-chromen-7-yl)oxy)propanoic acid
2-(6-Chloro-4-ethyl-2-oxo-2H-chromen-7-yloxy)-propionic acid
2-[(6-Chlor-4-ethyl-2-oxo-2H-chromen-7-yl)oxy]propansäure [German] [ACD/IUPAC Name]
2-[(6-chloro-4-ethyl-2-oxo-1-benzopyran-7-yl)oxy]propanoic acid
2-[(6-Chloro-4-ethyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid [ACD/IUPAC Name]
2-[(6-chloro-4-ethyl-2-oxochromen-7-yl)oxy]propanoic acid
840479-48-3 [RN]
Acide 2-[(6-chloro-4-éthyl-2-oxo-2H-chromén-7-yl)oxy]propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[(6-chloro-4-ethyl-2-oxo-2H-1-benzopyran-7-yl)oxy]- [ACD/Index Name]
[840479-48-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000084411 [DBID]
SMR000042833 [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: 492.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 251.5±28.7 °C
    Index of Refraction: 1.574
    Molar Refractivity: 71.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 0.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.53
    ACD/LogD (pH 7.4): -0.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 73 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 216.6±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-008  (Modified Grain method)
    Subcooled liquid VP: 4.99E-007 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):  96.66
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.064 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.564E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -8.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8027
   Biowin2 (Non-Linear Model)     :   0.9770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7836  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9460  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5779
   Biowin6 (MITI Non-Linear Model):   0.3278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4071
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.65E-005 Pa (4.99E-007 mm Hg)
  Log Koa (Koawin est  ): 11.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0451 
       Octanol/air (Koa) model:  0.121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.62 
       Mackay model           :  0.783 
       Octanol/air (Koa) model:  0.906 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.1669 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.721 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.701 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.71
      Log Koc:  1.928 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.277E+007  hours   (9.486E+005 days)
    Half-Life from Model Lake : 2.484E+008  hours   (1.035E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.00246         1.47         1000       
   Water     17.1            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.261           3.24e+003    0          
     Persistence Time: 764 hr

    Click to predict properties on the Chemicalize site


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