ChemSpider 2D Image | Ethyl 6-chloro-4-oxo-4H-chromene-2-carboxylate | C12H9ClO4

Ethyl 6-chloro-4-oxo-4H-chromene-2-carboxylate

  • Molecular FormulaC12H9ClO4
  • Average mass252.650 Da
  • Monoisotopic mass252.018936 Da
  • ChemSpider ID188230

More details:

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

4H-1-Benzopyran-2-carboxylic acid, 6-chloro-4-oxo-, ethyl ester [ACD/Index Name]
6-Chloro-4-oxo-4H-chromène-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-chloro-4-oxo-4H-chromene-2-carboxylate [ACD/IUPAC Name]
Ethyl-6-chlor-4-oxo-4H-chromen-2-carboxylat [German] [ACD/IUPAC Name]
38322-69-9 [RN]
5463-91-2 [RN]
AC1Q3RN6
AGN-PC-0JN847
Ethyl 6-chloro-4-oxo-4H-1-benzopyran-2-carboxylate
ethyl 6-chloro-4-oxochromene-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI-204/31682014 [DBID]
BRN 1250552 [DBID]
Maybridge4_001052 [DBID]
ZINC00116234 [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: 368.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.5±3.0 kJ/mol
    Flash Point: 156.1±26.9 °C
    Index of Refraction: 1.579
    Molar Refractivity: 60.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.55
    ACD/KOC (pH 5.5): 448.44
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.55
    ACD/KOC (pH 7.4): 448.44
    Polar Surface Area: 53 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 181.2±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-005  (Modified Grain method)
    Subcooled liquid VP: 9.84E-005 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):  175.5
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.93 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.084E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -6.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7578
   Biowin2 (Non-Linear Model)     :   0.9637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4938  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7040
   Biowin6 (MITI Non-Linear Model):   0.6113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0216
 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):  0.0131 Pa (9.84E-005 mm Hg)
  Log Koa (Koawin est  ): 8.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000229 
       Octanol/air (Koa) model:  0.000215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00819 
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  0.0169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0304 E-12 cm3/molecule-sec
      Half-Life =     0.593 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.119 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.68
      Log Koc:  1.738 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.367 (BCF = 2.328)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.105E+005  hours   (4605 days)
    Half-Life from Model Lake : 1.206E+006  hours   (5.025E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.0606          9.8          1000       
   Water     17.2            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


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