ChemSpider 2D Image | Ethyl 3-{7-[(3,5-dimethylbenzyl)oxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate | C25H28O5

Ethyl 3-{7-[(3,5-dimethylbenzyl)oxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate

  • Molecular FormulaC25H28O5
  • Average mass408.487 Da
  • Monoisotopic mass408.193665 Da
  • ChemSpider ID1383853

More details:

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

2H-1-Benzopyran-3-propanoic acid, 7-[(3,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxo-, ethyl ester [ACD/Index Name]
3-{7-[(3,5-Diméthylbenzyl)oxy]-4,8-diméthyl-2-oxo-2H-chromén-3-yl}propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-{7-[(3,5-dimethylbenzyl)oxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate [ACD/IUPAC Name]
Ethyl-3-{7-[(3,5-dimethylbenzyl)oxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoat [German] [ACD/IUPAC Name]
3-[7-(3,5-Dimethyl-benzyloxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]-propionic acid ethyl ester
858756-91-9 [RN]
ethyl 3-(7-((3,5-dimethylbenzyl)oxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoate
ethyl 3-{7-[(3,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}propanoate

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

ZINC02093059 [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: 563.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 242.7±30.2 °C
    Index of Refraction: 1.558
    Molar Refractivity: 115.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.49
    ACD/LogD (pH 5.5): 6.05
    ACD/BCF (pH 5.5): 23428.95
    ACD/KOC (pH 5.5): 46714.86
    ACD/LogD (pH 7.4): 6.05
    ACD/BCF (pH 7.4): 23428.95
    ACD/KOC (pH 7.4): 46714.86
    Polar Surface Area: 62 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 357.2±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) =  6.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-011  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  0.006767
       log Kow used: 6.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.867E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.56  (KowWin est)
  Log Kaw used:  -7.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1974
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2942  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6384
   Biowin6 (MITI Non-Linear Model):   0.4189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3232
 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):  4.84E-007 Pa (3.63E-009 mm Hg)
  Log Koa (Koawin est  ): 14.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2 
       Octanol/air (Koa) model:  47.4 
   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 = 106.4882 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.205 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    :  9.19E+004
      Log Koc:  4.963 

 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 = 4.352 (BCF = 2.248e+004)
       log Kow used: 6.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.572E+006  hours   (1.072E+005 days)
    Half-Life from Model Lake : 2.806E+007  hours   (1.169E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.51  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.74  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       0.0045          0.275        1000       
   Water     2.57            900          1000       
   Soil      30.5            1.8e+003     1000       
   Sediment  66.9            8.1e+003     0          
     Persistence Time: 2.88e+003 hr

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