ChemSpider 2D Image | 4-Ethyl-7-[(3,4,5-trimethoxybenzyl)oxy]-2H-chromen-2-one | C21H22O6

4-Ethyl-7-[(3,4,5-trimethoxybenzyl)oxy]-2H-chromen-2-one

  • Molecular FormulaC21H22O6
  • Average mass370.396 Da
  • Monoisotopic mass370.141632 Da
  • ChemSpider ID1110575

More details:

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

2H-1-Benzopyran-2-one, 4-ethyl-7-[(3,4,5-trimethoxyphenyl)methoxy]- [ACD/Index Name]
4-Ethyl-7-[(3,4,5-trimethoxybenzyl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Ethyl-7-[(3,4,5-trimethoxybenzyl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
4-Éthyl-7-[(3,4,5-triméthoxybenzyl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
376382-49-9 [RN]
4-Ethyl-7-(3,4,5-trimethoxy-benzyloxy)-chromen-2-one
4-ethyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one

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

ZINC01155752 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 532.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 233.0±30.2 °C
    Index of Refraction: 1.562
    Molar Refractivity: 100.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 265.61
    ACD/KOC (pH 5.5): 1891.83
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 265.61
    ACD/KOC (pH 7.4): 1891.83
    Polar Surface Area: 63 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 309.4±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-010  (Modified Grain method)
    Subcooled liquid VP: 3.74E-008 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):  34.44
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4278 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.071E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -7.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7938
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3378  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7639  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5776
   Biowin6 (MITI Non-Linear Model):   0.2454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5001
 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):  4.99E-006 Pa (3.74E-008 mm Hg)
  Log Koa (Koawin est  ): 9.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.602 
       Octanol/air (Koa) model:  0.00239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 449.0040 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.152 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3205
      Log Koc:  3.506 

 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 = 1.221 (BCF = 16.65)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.421E+006  hours   (5.921E+004 days)
    Half-Life from Model Lake :  1.55E+007  hours   (6.459E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.0211          0.479        1000       
   Water     22.2            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.182           8.1e+003     0          
     Persistence Time: 1e+003 hr

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