ChemSpider 2D Image | 6-Chloro-3-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one | C16H11ClO4

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

  • Molecular FormulaC16H11ClO4
  • Average mass302.709 Da
  • Monoisotopic mass302.034576 Da
  • ChemSpider ID409852

More details:

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

4H-1-Benzopyran-4-one, 6-chloro-3-hydroxy-2-(4-methoxyphenyl)- [ACD/Index Name]
6-Chlor-3-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
6-Chloro-3-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
6-Chloro-3-hydroxy-2-(4-méthoxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
1229-59-0 [RN]
3-Hydroxy-4'-methoxy-6-chloro-flavanone
4h-1-benzopyran-4-one,6-chloro-3-hydroxy-2-(4-methoxyphenyl)-
6-chloro-3-hydroxy-2-(4-methoxyphenyl)chromen-4-one
AC1LADA2
AGN-PC-0JRKCH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS045967 [DBID]
AIDS-045967 [DBID]
ZINC00161034 [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: 465.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 235.3±28.7 °C
    Index of Refraction: 1.657
    Molar Refractivity: 77.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 190.90
    ACD/KOC (pH 5.5): 1492.73
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 166.58
    ACD/KOC (pH 7.4): 1302.52
    Polar Surface Area: 56 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 210.2±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-011  (Modified Grain method)
    Subcooled liquid VP: 4.88E-009 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):  16.37
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43 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 :   1.96E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.297E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -7.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8504
   Biowin2 (Non-Linear Model)     :   0.8648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5450
   Biowin6 (MITI Non-Linear Model):   0.2518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2169
 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):  6.51E-007 Pa (4.88E-009 mm Hg)
  Log Koa (Koawin est  ): 10.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.61 
       Octanol/air (Koa) model:  0.00685 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4102 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.962 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.84
      Log Koc:  1.939 

 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 = 1.038 (BCF = 10.91)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.197E+005  hours   (2.166E+004 days)
    Half-Life from Model Lake :  5.67E+006  hours   (2.362E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.0622          1.57         1000       
   Water     17.7            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.9             8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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