ChemSpider 2D Image | 6-Chloro-4-oxo-4H-chromene-3-carbaldehyde | C10H5ClO3

6-Chloro-4-oxo-4H-chromene-3-carbaldehyde

  • Molecular FormulaC10H5ClO3
  • Average mass208.598 Da
  • Monoisotopic mass207.992722 Da
  • ChemSpider ID407866

More details:

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

42248-31-7 [RN]
475035 [Beilstein]
4H-1-Benzopyran-3-carboxaldehyde, 6-chloro-4-oxo- [ACD/Index Name]
6-Chlor-4-oxo-4H-chromen-3-carbaldehyd [German] [ACD/IUPAC Name]
6-Chloro-3-formylchromone
6-Chloro-4-oxo-4H-1-benzopyran-3-carboxaldehyde [ACD/IUPAC Name]
6-Chloro-4-oxo-4H-chromene-3-carbaldehyde [ACD/IUPAC Name]
6-Chloro-4-oxo-4H-chromène-3-carbaldéhyde [French] [ACD/IUPAC Name]
6-Chloro-4-oxochromene-3-carbaldehyde
6-Chlorochromone-3-carboxaldehyde
More...

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

383457_ALDRICH [DBID]
AIDS037482 [DBID]
AIDS-037482 [DBID]
CCRIS 4693 [DBID]
MFCD00139138 [DBID] [MDL number]
ZINC00057931 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 351.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.7±3.0 kJ/mol
    Flash Point: 161.5±26.9 °C
    Index of Refraction: 1.693
    Molar Refractivity: 51.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 9.73
    ACD/KOC (pH 5.5): 177.39
    ACD/LogD (pH 7.4): 1.60
    ACD/BCF (pH 7.4): 9.73
    ACD/KOC (pH 7.4): 177.39
    Polar Surface Area: 43 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 71.1±3.0 dyne/cm
    Molar Volume: 133.6±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000298 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):  2299
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1332.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.683E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -7.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8892
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4733  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8529
   Biowin6 (MITI Non-Linear Model):   0.8282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0173
 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):  0.0397 Pa (0.000298 mm Hg)
  Log Koa (Koawin est  ): 9.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-005 
       Octanol/air (Koa) model:  0.000489 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00272 
       Mackay model           :  0.006 
       Octanol/air (Koa) model:  0.0376 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9426 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.896 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.140000 E-17 cm3/molecule-sec
      Half-Life =     8.186 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.75
      Log Koc:  1.106 

 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 = -0.426 (BCF = 0.3747)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.444E+006  hours   (1.018E+005 days)
    Half-Life from Model Lake : 2.666E+007  hours   (1.111E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.00401         7.5          1000       
   Water     33.9            900          1000       
   Soil      66              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


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