Found 614 results

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

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

  • Molecular FormulaC25H22O5
  • Average mass402.439 Da
  • Monoisotopic mass402.146729 Da
  • ChemSpider ID1091085

More details:

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

4H-1-Benzopyran-4-one, 3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methoxy]-2-methyl- [ACD/Index Name]
7-[(4-Methoxybenzyl)oxy]-3-(4-methoxyphenyl)-2-methyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-[(4-Methoxybenzyl)oxy]-3-(4-methoxyphenyl)-2-methyl-4H-chromen-4-one [ACD/IUPAC Name]
7-[(4-Méthoxybenzyl)oxy]-3-(4-méthoxyphényl)-2-méthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one
610751-96-7 [RN]
7-((4-methoxybenzyl)oxy)-3-(4-methoxyphenyl)-2-methyl-4H-chromen-4-one
7-(4-Methoxy-benzyloxy)-3-(4-methoxy-phenyl)-2-methyl-chromen-4-one
AC1LP4V1
AGN-PC-0K3BFT
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01125024 [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: 579.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 251.2±30.2 °C
    Index of Refraction: 1.604
    Molar Refractivity: 113.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.60
    ACD/LogD (pH 5.5): 5.09
    ACD/BCF (pH 5.5): 4348.65
    ACD/KOC (pH 5.5): 13993.52
    ACD/LogD (pH 7.4): 5.09
    ACD/BCF (pH 7.4): 4348.65
    ACD/KOC (pH 7.4): 13993.52
    Polar Surface Area: 54 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 330.0±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.54  (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):  0.02197
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010913 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 :   9.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.080E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -10.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0904
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0548  (months      )
   Biowin4 (Primary Survey Model) :   3.5534  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4494
   Biowin6 (MITI Non-Linear Model):   0.1528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1395
 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  ): 16.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66 
       Octanol/air (Koa) model:  6.5E+003 
   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 = 245.9926 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  6.983E+005
      Log Koc:  5.844 

 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 = 3.085 (BCF = 1215)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.242E+009  hours   (5.173E+007 days)
    Half-Life from Model Lake : 1.354E+010  hours   (5.644E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.000461        0.291        1000       
   Water     2.45            1.44e+003    1000       
   Soil      48.5            2.88e+003    1000       
   Sediment  49              1.3e+004     0          
     Persistence Time: 5e+003 hr

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