Found 614 results

Search term: MF = 'C_{25}H_{22}O_{5}'
ChemSpider 2D Image | 7-[(3-Methoxybenzyl)oxy]-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one | C25H22O5

7-[(3-Methoxybenzyl)oxy]-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one

  • Molecular FormulaC25H22O5
  • Average mass402.439 Da
  • Monoisotopic mass402.146729 Da
  • ChemSpider ID1533569

More details:

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

2H-1-Benzopyran-2-one, 4-(4-methoxyphenyl)-7-[(3-methoxyphenyl)methoxy]-8-methyl- [ACD/Index Name]
7-[(3-Methoxybenzyl)oxy]-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-[(3-Methoxybenzyl)oxy]-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one [ACD/IUPAC Name]
7-[(3-Méthoxybenzyl)oxy]-4-(4-méthoxyphényl)-8-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
374767-54-1 [RN]
4-(4-methoxyphenyl)-7-[(3-methoxyphenyl)methoxy]-8-methylchromen-2-one
7-((3-methoxybenzyl)oxy)-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one
7-(3-Methoxy-benzyloxy)-4-(4-methoxy-phenyl)-8-methyl-chromen-2-one
MFCD02185214

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

ZINC02435789 [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: 582.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.1±3.0 kJ/mol
    Flash Point: 252.9±30.2 °C
    Index of Refraction: 1.608
    Molar Refractivity: 113.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.95
    ACD/LogD (pH 5.5): 5.33
    ACD/BCF (pH 5.5): 6649.37
    ACD/KOC (pH 5.5): 18964.33
    ACD/LogD (pH 7.4): 5.33
    ACD/BCF (pH 7.4): 6649.37
    ACD/KOC (pH 7.4): 18964.33
    Polar Surface Area: 54 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 328.3±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-012  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  0.1677
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0049045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.817E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -9.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1805
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2008  (months      )
   Biowin4 (Primary Survey Model) :   3.6589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5192
   Biowin6 (MITI Non-Linear Model):   0.2267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0241
 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):  2.19E-007 Pa (1.64E-009 mm Hg)
  Log Koa (Koawin est  ): 14.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.7 
       Octanol/air (Koa) model:  97.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.1190 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.936 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.065E+005
      Log Koc:  5.783 

 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 = 3.129 (BCF = 1345)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.046E+008  hours   (8.526E+006 days)
    Half-Life from Model Lake : 2.232E+009  hours   (9.301E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.00828         0.69         1000       
   Water     7.86            1.44e+003    1000       
   Soil      69.7            2.88e+003    1000       
   Sediment  22.5            1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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