Found 614 results

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

7-[(2,5-Dimethylbenzyl)oxy]-3-(2-methoxyphenoxy)-4H-chromen-4-one

  • Molecular FormulaC25H22O5
  • Average mass402.439 Da
  • Monoisotopic mass402.146729 Da
  • ChemSpider ID1386741

More details:

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

4H-1-Benzopyran-4-one, 7-[(2,5-dimethylphenyl)methoxy]-3-(2-methoxyphenoxy)- [ACD/Index Name]
7-[(2,5-Dimethylbenzyl)oxy]-3-(2-methoxyphenoxy)-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-[(2,5-Dimethylbenzyl)oxy]-3-(2-methoxyphenoxy)-4H-chromen-4-one [ACD/IUPAC Name]
7-[(2,5-Diméthylbenzyl)oxy]-3-(2-méthoxyphénoxy)-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-((2,5-dimethylbenzyl)oxy)-3-(2-methoxyphenoxy)-4H-chromen-4-one
7-(2,5-Dimethyl-benzyloxy)-3-(2-methoxy-phenoxy)-chromen-4-one
7-[(2,5-dimethylphenyl)methoxy]-3-(2-methoxyphenoxy)-4H-chromen-4-one
7-[(2,5-dimethylphenyl)methoxy]-3-(2-methoxyphenoxy)chromen-4-one
858764-77-9 [RN]
MFCD04143176

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

ZINC02098693 [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: 558.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 242.1±30.2 °C
    Index of Refraction: 1.614
    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: 5.96
    ACD/LogD (pH 5.5): 5.29
    ACD/BCF (pH 5.5): 6202.14
    ACD/KOC (pH 5.5): 18042.34
    ACD/LogD (pH 7.4): 5.29
    ACD/BCF (pH 7.4): 6202.14
    ACD/KOC (pH 7.4): 18042.34
    Polar Surface Area: 54 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 325.8±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-011  (Modified Grain method)
    Subcooled liquid VP: 7.52E-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):  0.2398
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27602 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 :   3.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.263E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -7.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2412
   Biowin2 (Non-Linear Model)     :   0.0125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0040  (months      )
   Biowin4 (Primary Survey Model) :   3.2426  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1359
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5068
 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):  1E-006 Pa (7.52E-009 mm Hg)
  Log Koa (Koawin est  ): 12.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.99 
       Octanol/air (Koa) model:  1.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.5942 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.742 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.100000 E-17 cm3/molecule-sec
      Half-Life =     0.225 Days (at 7E11 mol/cm3)
      Half-Life =      5.393 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1197
      Log Koc:  3.078 

 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 = 2.989 (BCF = 974.3)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.318E+006  hours   (1.382E+005 days)
    Half-Life from Model Lake :  3.62E+007  hours   (1.508E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.0168          0.789        1000       
   Water     9.98            1.44e+003    1000       
   Soil      70.9            2.88e+003    1000       
   Sediment  19.1            1.3e+004     0          
     Persistence Time: 2.08e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement