ChemSpider 2D Image | 3-Benzyl-6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one | C17H13ClO3

3-Benzyl-6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one

  • Molecular FormulaC17H13ClO3
  • Average mass300.736 Da
  • Monoisotopic mass300.055328 Da
  • ChemSpider ID4853964

More details:

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

2H-1-Benzopyran-2-one, 6-chloro-7-hydroxy-4-methyl-3-(phenylmethyl)- [ACD/Index Name]
3-Benzyl-6-chlor-7-hydroxy-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-Benzyl-6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
3-Benzyl-6-chloro-7-hydroxy-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
109650-11-5 [RN]
2H-1-benzopyran-2-one, 6-chloro-7-hydroxy-4-methyl-3-(phenylmethyl)
3-benzyl-6-chloro-7-hydroxy-4-methylchromen-2-one
3-Benzyl-6-chloro-7-hydroxy-4-methyl-chromen-2-one
6-chloro-7-hydroxy-4-methyl-3-benzylchromen-2-one
MFCD06439068 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04540355 [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: 493.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 252.1±28.7 °C
    Index of Refraction: 1.645
    Molar Refractivity: 80.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.37
    ACD/LogD (pH 5.5): 5.05
    ACD/BCF (pH 5.5): 4018.67
    ACD/KOC (pH 5.5): 12979.03
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 670.43
    ACD/KOC (pH 7.4): 2165.29
    Polar Surface Area: 47 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 221.8±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-009  (Modified Grain method)
    Subcooled liquid VP: 5.27E-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):  6.907
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8367 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.130E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -8.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8947
   Biowin2 (Non-Linear Model)     :   0.9835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4717  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2338
   Biowin6 (MITI Non-Linear Model):   0.0627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0352
 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):  7.03E-006 Pa (5.27E-008 mm Hg)
  Log Koa (Koawin est  ): 12.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.427 
       Octanol/air (Koa) model:  1.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.9900 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.377 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.601E+004
      Log Koc:  4.663 

 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 = 2.749 (BCF = 561.3)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.579E+006  hours   (3.991E+005 days)
    Half-Life from Model Lake : 1.045E+008  hours   (4.354E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.00675         0.291        1000       
   Water     13.1            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  9.39            8.1e+003     0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


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