ChemSpider 2D Image | Ethyl 3-{7-[(3-methoxybenzyl)oxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate | C24H26O6

Ethyl 3-{7-[(3-methoxybenzyl)oxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate

  • Molecular FormulaC24H26O6
  • Average mass410.460 Da
  • Monoisotopic mass410.172943 Da
  • ChemSpider ID1409853

More details:






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

2H-1-Benzopyran-3-propanoic acid, 7-[(3-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxo-, ethyl ester [ACD/Index Name]
3-{7-[(3-Méthoxybenzyl)oxy]-4,8-diméthyl-2-oxo-2H-chromén-3-yl}propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-{7-[(3-methoxybenzyl)oxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate [ACD/IUPAC Name]
Ethyl-3-{7-[(3-methoxybenzyl)oxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoat [German] [ACD/IUPAC Name]
3-[7-(3-Methoxy-benzyloxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]-propionic acid ethyl ester
858749-03-8 [RN]
AC1LXJR7
AGN-PC-0K98E8
AKOS016360804
c24h26o6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02150408 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 571.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 246.9±30.2 °C
Index of Refraction: 1.556
Molar Refractivity: 112.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4044.75
ACD/KOC (pH 5.5): 13286.37
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4044.75
ACD/KOC (pH 7.4): 13286.37
Polar Surface Area: 71 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 348.6±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-011  (Modified Grain method)
    Subcooled liquid VP: 3.53E-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):  0.04829
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0098326 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.550E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -9.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2190
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7992  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7535
   Biowin6 (MITI Non-Linear Model):   0.6139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4234
 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):  4.71E-007 Pa (3.53E-009 mm Hg)
  Log Koa (Koawin est  ): 14.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37 
       Octanol/air (Koa) model:  95.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.4599 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.007 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.494E+004
      Log Koc:  4.397 

 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 = 3.571 (BCF = 3726)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.319E+007  hours   (2.216E+006 days)
    Half-Life from Model Lake : 5.803E+008  hours   (2.418E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.00565         0.269        1000       
   Water     6.62            900          1000       
   Soil      46.9            1.8e+003     1000       
   Sediment  46.5            8.1e+003     0          
     Persistence Time: 2.03e+003 hr




                    

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