ChemSpider 2D Image | MFCD00518537 | C15H14O5

MFCD00518537

  • Molecular FormulaC15H14O5
  • Average mass274.269 Da
  • Monoisotopic mass274.084137 Da
  • ChemSpider ID636997

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

1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenoxy)ethan-1-one
1-(2,4-Dihydroxyphenyl)-2-(4-methoxyphenoxy)ethanon [German] [ACD/IUPAC Name]
1-(2,4-Dihydroxyphenyl)-2-(4-methoxyphenoxy)ethanone [ACD/IUPAC Name]
1-(2,4-Dihydroxyphényl)-2-(4-méthoxyphénoxy)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenoxy)- [ACD/Index Name]
MFCD00518537
121361-55-5 [RN]
AC1LE2QQ
AGN-PC-0JVKBY
ETHANONE,1-(2,4-DIHYDROXYPHENYL)-2-(4-METHOXYPHENOXY)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 5438871 [DBID]
ZINC00141040 [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±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 193.1±20.3 °C
    Index of Refraction: 1.611
    Molar Refractivity: 73.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 112.13
    ACD/KOC (pH 5.5): 1013.58
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 38.01
    ACD/KOC (pH 7.4): 343.53
    Polar Surface Area: 76 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 210.2±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-009  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  260.4
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6285.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-013  atm-m3/mole
   Group Method:   3.46E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.950E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -11.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1192
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5671  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6402
   Biowin6 (MITI Non-Linear Model):   0.5874
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2401
 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):  1.4E-005 Pa (1.05E-007 mm Hg)
  Log Koa (Koawin est  ): 13.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.886 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.3826 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1557
      Log Koc:  3.192 

 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 = 0.626 (BCF = 4.223)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.007E+009  hours   (1.669E+008 days)
    Half-Life from Model Lake : 4.371E+010  hours   (1.821E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       2.11e-005       1.25         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.207           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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