ChemSpider 2D Image | MFCD00805171 | C18H14O4

MFCD00805171

  • Molecular FormulaC18H14O4
  • Average mass294.301 Da
  • Monoisotopic mass294.089203 Da
  • ChemSpider ID724729

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

2H-1-Benzopyran-2-one, 4-methyl-7-(2-oxo-2-phenylethoxy)- [ACD/Index Name]
4-Methyl-7-(2-oxo-2-phenylethoxy)-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Methyl-7-(2-oxo-2-phenylethoxy)-2H-chromen-2-one [ACD/IUPAC Name]
4-Méthyl-7-(2-oxo-2-phényléthoxy)-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-Methyl-7-(2-oxo-2-phenyl-ethoxy)-chromen-2-one
MFCD00805171
4-methyl-7-(2-oxo-2-phenylethoxy)chromen-2-one
4-methyl-7-phenacyloxychromen-2-one
68454-21-7 [RN]
AC1LGZTW
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03108620 [DBID]
ZINC00351988 [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: 506.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 226.5±30.2 °C
    Index of Refraction: 1.603
    Molar Refractivity: 80.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 227.99
    ACD/KOC (pH 5.5): 1695.94
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 227.99
    ACD/KOC (pH 7.4): 1695.94
    Polar Surface Area: 53 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 235.0±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-008  (Modified Grain method)
    Subcooled liquid VP: 4.69E-007 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):  37.63
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.544E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -7.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0484
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6304  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6150
   Biowin6 (MITI Non-Linear Model):   0.5175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1217
 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):  6.25E-005 Pa (4.69E-007 mm Hg)
  Log Koa (Koawin est  ): 10.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.048 
       Octanol/air (Koa) model:  0.00944 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.634 
       Mackay model           :  0.793 
       Octanol/air (Koa) model:  0.43 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.4522 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.234 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.714 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1192
      Log Koc:  3.076 

 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 = 0.756 (BCF = 5.704)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.655E+006  hours   (6.895E+004 days)
    Half-Life from Model Lake : 1.805E+007  hours   (7.522E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.012           1.39         1000       
   Water     14.2            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.309           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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