ChemSpider 2D Image | MFCD00510949 | C17H14O3

MFCD00510949

  • Molecular FormulaC17H14O3
  • Average mass266.291 Da
  • Monoisotopic mass266.094299 Da
  • ChemSpider ID636236

More details:

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

2H-1-Benzopyran-2-one, 4-methyl-7-(phenylmethoxy)- [ACD/Index Name]
7-(Benzyloxy)-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-(Benzyloxy)-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
7-(Benzyloxy)-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-Benzyloxy-4-methyl-chromen-2-one
MFCD00510949
24416-78-2 [RN]
4-methyl-7-(phenylmethoxy)chromen-2-one
4-methyl-7-phenylmethoxychromen-2-one
7-benzoxy-4-methyl-coumarin
More...

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

BAS 00534790 [DBID]
CBDivE_014362 [DBID]
ZINC00139047 [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: 447.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 191.4±23.3 °C
    Index of Refraction: 1.604
    Molar Refractivity: 75.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 407.06
    ACD/KOC (pH 5.5): 2568.01
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 407.06
    ACD/KOC (pH 7.4): 2568.01
    Polar Surface Area: 36 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 219.8±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-007  (Modified Grain method)
    Subcooled liquid VP: 4.21E-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) =  33.928 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 :   2.89E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.856E-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:  -3.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5757
   Biowin2 (Non-Linear Model)     :   0.8424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7642  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2757
   Biowin6 (MITI Non-Linear Model):   0.0985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1107
 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):  0.000561 Pa (4.21E-006 mm Hg)
  Log Koa (Koawin est  ): 6.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00534 
       Octanol/air (Koa) model:  6.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.162 
       Mackay model           :  0.3 
       Octanol/air (Koa) model:  5.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.3949 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   Fraction sorbed to airborne particulates (phi): 0.231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1004
      Log Koc:  3.002 

 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:  2.89E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      332.3  hours   (13.84 days)
    Half-Life from Model Lake :       3762  hours   (156.7 days)

 Removal In Wastewater Treatment:
    Total removal:               3.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.96  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.084           0.761        1000       
   Water     27.5            360          1000       
   Soil      72.2            720          1000       
   Sediment  0.189           3.24e+003    0          
     Persistence Time: 440 hr

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