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Search term: WJKGSPGPHGBKRY-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 6-Chloro-3-hydroxy-2-(3-pyridinyl)-4H-chromen-4-one | C14H8ClNO3

6-Chloro-3-hydroxy-2-(3-pyridinyl)-4H-chromen-4-one

  • Molecular FormulaC14H8ClNO3
  • Average mass273.671 Da
  • Monoisotopic mass273.019257 Da
  • ChemSpider ID222587

More details:






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

4H-1-Benzopyran-4-one, 6-chloro-3-hydroxy-2-(3-pyridinyl)- [ACD/Index Name]
6-Chlor-3-hydroxy-2-(3-pyridinyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
6-Chloro-3-hydroxy-2-(3-pyridinyl)-4H-chromen-4-one [ACD/IUPAC Name]
6-Chloro-3-hydroxy-2-(3-pyridinyl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
2481-67-6 [RN]
2905-99-9 [RN]
6-chloro-3-hydroxy-2-(3-pyridyl)chromen-4-one
6-chloro-3-hydroxy-2-(pyridin-3-yl)-4H-chromen-4-one
6-CHLORO-3-HYDROXY-2-(PYRIDIN-3-YL)CHROMEN-4-ONE
6-chloro-3-hydroxy-2-pyridin-3-yl-chromen-4-one
More...

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

A2731/0115967 [DBID]
NSC77516 [DBID]
ZINC00032772 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 461.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 232.8±28.7 °C
Index of Refraction: 1.693
Molar Refractivity: 68.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 17.86
ACD/KOC (pH 5.5): 234.74
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 16.05
ACD/KOC (pH 7.4): 210.92
Polar Surface Area: 59 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 71.5±3.0 dyne/cm
Molar Volume: 179.4±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):  434.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-010  (Modified Grain method)
    Subcooled liquid VP: 1.71E-008 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):  292.2
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  150.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.843E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -8.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5777
   Biowin2 (Non-Linear Model)     :   0.1655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4023
   Biowin6 (MITI Non-Linear Model):   0.1138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3258
 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):  2.28E-006 Pa (1.71E-008 mm Hg)
  Log Koa (Koawin est  ): 10.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32 
       Octanol/air (Koa) model:  0.0166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.571 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7113 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.871 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122
      Log Koc:  2.086 

 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 = 0.061 (BCF = 1.15)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.232E+007  hours   (9.299E+005 days)
    Half-Life from Model Lake : 2.435E+008  hours   (1.014E+007 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       0.0202          1.8          1000       
   Water     23.1            900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  0.0984          8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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