ChemSpider 2D Image | 7-[(4-Methylbenzyl)oxy]-2H-chromen-2-one | C17H14O3

7-[(4-Methylbenzyl)oxy]-2H-chromen-2-one

  • Molecular FormulaC17H14O3
  • Average mass266.291 Da
  • Monoisotopic mass266.094299 Da
  • ChemSpider ID3287751

More details:

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

2H-1-Benzopyran-2-one, 7-[(4-methylphenyl)methoxy]- [ACD/Index Name]
7-[(4-Methylbenzyl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-[(4-Methylbenzyl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
7-[(4-Méthylbenzyl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-(4-Methyl-benzyloxy)-chromen-2-one
7-[(4-methylphenyl)methoxy]chromen-2-one
MFCD02079577

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

IFLab1_001556 [DBID]
ZINC03892428 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 453.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 194.3±23.3 °C
    Index of Refraction: 1.611
    Molar Refractivity: 75.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 293.08
    ACD/KOC (pH 5.5): 2029.90
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 293.08
    ACD/KOC (pH 7.4): 2029.90
    Polar Surface Area: 36 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 218.1±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-007  (Modified Grain method)
    Subcooled liquid VP: 3.98E-006 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):  142.4
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.487E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -4.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5023
   Biowin2 (Non-Linear Model)     :   0.6117
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6674  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3147
   Biowin6 (MITI Non-Linear Model):   0.1174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3778
 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):  0.000531 Pa (3.98E-006 mm Hg)
  Log Koa (Koawin est  ): 6.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00565 
       Octanol/air (Koa) model:  9.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.17 
       Mackay model           :  0.311 
       Octanol/air (Koa) model:  7.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.3778 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.860000 E-17 cm3/molecule-sec
      Half-Life =     0.236 Days (at 7E11 mol/cm3)
      Half-Life =      5.659 Hrs
   Fraction sorbed to airborne particulates (phi): 0.24 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  983.3
      Log Koc:  2.993 

 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 = 1.220 (BCF = 16.59)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      472.3  hours   (19.68 days)
    Half-Life from Model Lake :       5289  hours   (220.4 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.96  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0471          0.88         1000       
   Water     23.4            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  0.188           8.1e+003     0          
     Persistence Time: 923 hr

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