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Search term: MF = 'C_{16}H_{9}ClO_{4}'
ChemSpider 2D Image | 3-(2-Chlorobenzoyl)-4-hydroxy-2H-chromen-2-one | C16H9ClO4

3-(2-Chlorobenzoyl)-4-hydroxy-2H-chromen-2-one

  • Molecular FormulaC16H9ClO4
  • Average mass300.693 Da
  • Monoisotopic mass300.018921 Da
  • ChemSpider ID10501619

More details:

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

2H-1-Benzopyran-2-one, 3-(2-chlorobenzoyl)-4-hydroxy- [ACD/Index Name]
3-(2-Chlorbenzoyl)-4-hydroxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-(2-Chlorobenzoyl)-4-hydroxy-2H-chromen-2-one [ACD/IUPAC Name]
3-(2-Chlorobenzoyl)-4-hydroxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
181938-56-7 [RN]
3-(2-Chlorobenzoyl)-2-hydroxy-4H-chromen-4-one [ACD/IUPAC Name]
3-(2-Chlorobenzoyl)-2-hydroxychromen-4-one
3-(2-chlorobenzoyl)-4-hydroxychromen-2-one
AC1L5TYD
AGN-PC-0AAN5M
More...

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

AE-406/41056696 [DBID]
NSC133803 [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: 499.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 255.7±28.7 °C
    Index of Refraction: 1.688
    Molar Refractivity: 75.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 8.12
    ACD/KOC (pH 5.5): 78.91
    ACD/LogD (pH 7.4): 0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.36
    Polar Surface Area: 64 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 67.9±3.0 dyne/cm
    Molar Volume: 199.0±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.99E-012  (Modified Grain method)
    Subcooled liquid VP: 5.26E-010 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):  170.9
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.850E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -11.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7617
   Biowin2 (Non-Linear Model)     :   0.8127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6058  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5847  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5121
   Biowin6 (MITI Non-Linear Model):   0.2443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4169
 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):  7.01E-008 Pa (5.26E-010 mm Hg)
  Log Koa (Koawin est  ): 13.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.8 
       Octanol/air (Koa) model:  7.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7560 E-12 cm3/molecule-sec
      Half-Life =     0.638 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.660 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.99
      Log Koc:  1.914 

 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 = 0.130 (BCF = 1.35)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.122E+009  hours   (3.384E+008 days)
    Half-Life from Model Lake : 8.861E+010  hours   (3.692E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.00248         7.06         1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0971          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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