ChemSpider 2D Image | 7-[(4-Methoxybenzyl)oxy]-8-methyl-4-propyl-2H-chromen-2-one | C21H22O4

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

  • Molecular FormulaC21H22O4
  • Average mass338.397 Da
  • Monoisotopic mass338.151794 Da
  • ChemSpider ID773570

More details:

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

2H-1-Benzopyran-2-one, 7-[(4-methoxyphenyl)methoxy]-8-methyl-4-propyl- [ACD/Index Name]
7-[(4-Methoxybenzyl)oxy]-8-methyl-4-propyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-[(4-Methoxybenzyl)oxy]-8-methyl-4-propyl-2H-chromen-2-one [ACD/IUPAC Name]
7-[(4-Méthoxybenzyl)oxy]-8-méthyl-4-propyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
374766-30-0 [RN]
6625-59-8 [RN]
6636-52-8 [RN]
7-(4-Methoxy-benzyloxy)-8-methyl-4-propyl-chromen-2-one
7-[(4-METHOXYPHENYL)METHOXY]-8-METHYL-4-PROPYL-2H-CHROMEN-2-ONE
7-[(4-methoxyphenyl)methoxy]-8-methyl-4-propylchromen-2-one
More...

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

ZINC00457471 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 505.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 221.7±30.2 °C
    Index of Refraction: 1.569
    Molar Refractivity: 96.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.46
    ACD/LogD (pH 5.5): 4.73
    ACD/BCF (pH 5.5): 2332.40
    ACD/KOC (pH 5.5): 8959.22
    ACD/LogD (pH 7.4): 4.73
    ACD/BCF (pH 7.4): 2332.40
    ACD/KOC (pH 7.4): 8959.22
    Polar Surface Area: 45 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 294.1±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-009  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  0.1584
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015537 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.578E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -6.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0791
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4005  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5805
   Biowin6 (MITI Non-Linear Model):   0.4201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2316
 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):  1.56E-005 Pa (1.17E-007 mm Hg)
  Log Koa (Koawin est  ): 12.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  0.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.874 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.3016 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.406 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.961E+004
      Log Koc:  4.471 

 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 = 3.504 (BCF = 3188)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.801E+005  hours   (7505 days)
    Half-Life from Model Lake : 1.965E+006  hours   (8.187E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.0261          1.17         1000       
   Water     7.34            900          1000       
   Soil      49.2            1.8e+003     1000       
   Sediment  43.4            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement