ChemSpider 2D Image | 3-[(4-Chlorobenzyl)oxy]-2-methyl-4H-pyran-4-one | C13H11ClO3

3-[(4-Chlorobenzyl)oxy]-2-methyl-4H-pyran-4-one

  • Molecular FormulaC13H11ClO3
  • Average mass250.678 Da
  • Monoisotopic mass250.039673 Da
  • ChemSpider ID2008503

More details:

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

3-[(4-Chlorbenzyl)oxy]-2-methyl-4H-pyran-4-on [German] [ACD/IUPAC Name]
3-[(4-Chlorobenzyl)oxy]-2-methyl-4H-pyran-4-one [ACD/IUPAC Name]
3-[(4-Chlorobenzyl)oxy]-2-méthyl-4H-pyran-4-one [French] [ACD/IUPAC Name]
4H-Pyran-4-one, 3-[(4-chlorophenyl)methoxy]-2-methyl- [ACD/Index Name]
251307-27-4 [RN]
3-((4-chlorobenzyl)oxy)-2-methyl-4H-pyran-4-one
3-[(4-chlorophenyl)methoxy]-2-methyl-4H-pyran-4-one
MFCD00207281 [MDL number]

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

ZINC00076251 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 438.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 189.7±27.7 °C
    Index of Refraction: 1.587
    Molar Refractivity: 64.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 48.76
    ACD/KOC (pH 5.5): 562.27
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 48.76
    ACD/KOC (pH 7.4): 562.27
    Polar Surface Area: 36 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 46.7±5.0 dyne/cm
    Molar Volume: 193.3±5.0 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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-005  (Modified Grain method)
    Subcooled liquid VP: 9.76E-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):  89.16
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1202.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.402E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -5.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2421
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3988  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0832
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0883
 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):  0.013 Pa (9.76E-005 mm Hg)
  Log Koa (Koawin est  ): 7.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000231 
       Octanol/air (Koa) model:  1.95E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00826 
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  0.00156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.8345 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.865 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.862500 E-17 cm3/molecule-sec
      Half-Life =     0.195 Days (at 7E11 mol/cm3)
      Half-Life =      4.692 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.43
      Log Koc:  1.188 

 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 = 1.482 (BCF = 30.34)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4458  hours   (185.8 days)
    Half-Life from Model Lake : 4.877E+004  hours   (2032 days)

 Removal In Wastewater Treatment:
    Total removal:               4.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.36  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0934          2.08         1000       
   Water     20.2            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.318           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement