ChemSpider 2D Image | Ethyl 3-{4-methyl-2-oxo-7-[(2-oxocyclohexyl)oxy]-2H-chromen-3-yl}propanoate | C21H24O6

Ethyl 3-{4-methyl-2-oxo-7-[(2-oxocyclohexyl)oxy]-2H-chromen-3-yl}propanoate

  • Molecular FormulaC21H24O6
  • Average mass372.412 Da
  • Monoisotopic mass372.157288 Da
  • ChemSpider ID2219912

More details:






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

2H-1-Benzopyran-3-propanoic acid, 4-methyl-2-oxo-7-[(2-oxocyclohexyl)oxy]-, ethyl ester [ACD/Index Name]
3-{4-Méthyl-2-oxo-7-[(2-oxocyclohexyl)oxy]-2H-chromén-3-yl}propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-{4-methyl-2-oxo-7-[(2-oxocyclohexyl)oxy]-2H-chromen-3-yl}propanoate [ACD/IUPAC Name]
Ethyl-3-{4-methyl-2-oxo-7-[(2-oxocyclohexyl)oxy]-2H-chromen-3-yl}propanoat [German] [ACD/IUPAC Name]
3-[4-Methyl-2-oxo-7-(2-oxo-cyclohexyloxy)-2H-chromen-3-yl]-propionic acid ethyl ester
670245-28-0 [RN]
C21H24O6
ethyl 3-[4-methyl-2-oxo-7-(2-oxocyclohexyl)oxychromen-3-yl]propanoate
ethyl 3-[4-methyl-2-oxo-7-(2-oxocyclohexyloxy)chromen-3-yl]propanoate
MFCD03852840

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

Density: 1.2±0.1 g/cm3
Boiling Point: 553.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 242.0±30.2 °C
Index of Refraction: 1.547
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 155.84
ACD/KOC (pH 5.5): 1291.57
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 155.84
ACD/KOC (pH 7.4): 1291.57
Polar Surface Area: 79 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 306.7±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-010  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  28.6
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  190.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.050E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -7.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5781
   Biowin2 (Non-Linear Model)     :   0.8805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6699
   Biowin6 (MITI Non-Linear Model):   0.4067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2117
 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):  2.43E-006 Pa (1.82E-008 mm Hg)
  Log Koa (Koawin est  ): 9.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  0.00199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.1428 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.588 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    38.272499 E-17 cm3/molecule-sec
      Half-Life =     0.030 Days (at 7E11 mol/cm3)
      Half-Life =     43.118 Min
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  152.7
      Log Koc:  2.184 

 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 = 1.283 (BCF = 19.19)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.825E+005  hours   (4.094E+004 days)
    Half-Life from Model Lake : 1.072E+007  hours   (4.466E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.0189          0.403        1000       
   Water     21.9            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.208           8.1e+003     0          
     Persistence Time: 986 hr




                    

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