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Search term: 2199-91-9 (Found by approved synonym)
ChemSpider 2D Image | 3-Acetyl-6,8-dichloro-chromen-2-one | C11H6Cl2O3

3-Acetyl-6,8-dichloro-chromen-2-one

  • Molecular FormulaC11H6Cl2O3
  • Average mass257.069 Da
  • Monoisotopic mass255.969406 Da
  • ChemSpider ID269579

More details:

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

2199-91-9 [RN]
2H-1-Benzopyran-2-one, 3-acetyl-6,8-dichloro- [ACD/Index Name]
3-Acetyl-6,8-dichlor-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-ACETYL-6,8-DICHLORO-2H-CHROMEN-2-ONE [ACD/IUPAC Name]
3-Acétyl-6,8-dichloro-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-acetyl-6,8-dichloro-2H-chromen-2-one|3-ACETYL-6,8-DICHLOROCOUMARIN
3-Acetyl-6,8-dichloro-chromen-2-one
MFCD00087010 [MDL number]
[2199-91-9] [RN]
2H-1-Benzopyran-2-one,3-acetyl-6,8-dichloro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01020414 [DBID]
Maybridge1_000520 [DBID]
NSC201537 [DBID]
ZINC00067484 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 462.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 208.6±27.7 °C
    Index of Refraction: 1.607
    Molar Refractivity: 58.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 112.74
    ACD/KOC (pH 5.5): 1024.46
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 112.74
    ACD/KOC (pH 7.4): 1024.46
    Polar Surface Area: 43 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 170.2±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-006  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  362.2
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.045E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -7.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4413
   Biowin2 (Non-Linear Model)     :   0.2599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3356  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4442
   Biowin6 (MITI Non-Linear Model):   0.1460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5325
 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):  0.00331 Pa (2.48E-005 mm Hg)
  Log Koa (Koawin est  ): 9.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000907 
       Octanol/air (Koa) model:  0.000446 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0317 
       Mackay model           :  0.0677 
       Octanol/air (Koa) model:  0.0344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1418 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.561 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.670000 E-17 cm3/molecule-sec
      Half-Life =     0.202 Days (at 7E11 mol/cm3)
      Half-Life =      4.851 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0497 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  111.5
      Log Koc:  2.047 

 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 = 0.901 (BCF = 7.96)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.795E+005  hours   (2.414E+004 days)
    Half-Life from Model Lake : 6.322E+006  hours   (2.634E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.0144          3.17         1000       
   Water     22.2            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0947          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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