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Search term: MF = 'C_{25}H_{22}O_{5}'
ChemSpider 2D Image | MFCD01547598 | C25H22O5

MFCD01547598

  • Molecular FormulaC25H22O5
  • Average mass402.439 Da
  • Monoisotopic mass402.146729 Da
  • ChemSpider ID851373

More details:

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

4H-1-Benzopyran-4-one, 3-(4-ethoxyphenoxy)-2-methyl-7-(phenylmethoxy)- [ACD/Index Name]
7-(Benzyloxy)-3-(4-ethoxyphenoxy)-2-methyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-(Benzyloxy)-3-(4-ethoxyphenoxy)-2-methyl-4H-chromen-4-one [ACD/IUPAC Name]
7-(Benzyloxy)-3-(4-éthoxyphénoxy)-2-méthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-BENZYLOXY-3-(4-ETHOXY-PHENOXY)-2-METHYL-CHROMEN-4-ONE
MFCD01547598
3-(4-ethoxyphenoxy)-2-methyl-7-(phenylmethoxy)chromen-4-one
3-(4-ethoxyphenoxy)-2-methyl-7-phenylmethoxychromen-4-one
374703-25-0 [RN]

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

ZINC00628079 [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: 550.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 238.6±30.2 °C
    Index of Refraction: 1.607
    Molar Refractivity: 113.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.60
    ACD/LogD (pH 5.5): 5.52
    ACD/BCF (pH 5.5): 9259.63
    ACD/KOC (pH 5.5): 24036.85
    ACD/LogD (pH 7.4): 5.52
    ACD/BCF (pH 7.4): 9259.63
    ACD/KOC (pH 7.4): 24036.85
    Polar Surface Area: 54 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 327.8±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-011  (Modified Grain method)
    Subcooled liquid VP: 6.15E-009 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):  0.02454
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010624 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 :   1.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.667E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -8.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2185
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0769  (months      )
   Biowin4 (Primary Survey Model) :   3.5582  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5067
   Biowin6 (MITI Non-Linear Model):   0.2345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0888
 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):  8.2E-007 Pa (6.15E-009 mm Hg)
  Log Koa (Koawin est  ): 14.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66 
       Octanol/air (Koa) model:  46.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.5068 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    28.437500 E-17 cm3/molecule-sec
      Half-Life =     0.040 Days (at 7E11 mol/cm3)
      Half-Life =     58.030 Min
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.436E+005
      Log Koc:  5.871 

 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 = 3.041 (BCF = 1100)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.021E+007  hours   (4.256E+005 days)
    Half-Life from Model Lake : 1.114E+008  hours   (4.642E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       0.00574         0.498        1000       
   Water     3.13            1.44e+003    1000       
   Soil      39.3            2.88e+003    1000       
   Sediment  57.6            1.3e+004     0          
     Persistence Time: 3.79e+003 hr

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