ChemSpider 2D Image | 2-Ethoxyethyl 2-[(6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]propanoate | C20H24O6

2-Ethoxyethyl 2-[(6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]propanoate

  • Molecular FormulaC20H24O6
  • Average mass360.401 Da
  • Monoisotopic mass360.157288 Da
  • ChemSpider ID2071288

More details:

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

2-[(6-Méthyl-4-oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-7-yl)oxy]propanoate de 2-éthoxyéthyle [French] [ACD/IUPAC Name]
2-Ethoxyethyl 2-[(6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]propanoate [ACD/IUPAC Name]
2-Ethoxyethyl-2-[(6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[(1,2,3,4-tetrahydro-6-methyl-4-oxobenzo[b]cyclopenta[d]pyran-7-yl)oxy]-, 2-ethoxyethyl ester [ACD/Index Name]
2-ethoxyethyl 2-((6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy)propanoate
2-ethoxyethyl 2-(6-methyl-4-oxo-1,2,3-trihydrocyclopenta[1,2-c]chromen-7-yloxy)propanoate
449739-62-2 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 526.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 230.8±30.2 °C
Index of Refraction: 1.557
Molar Refractivity: 94.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 475.47
ACD/KOC (pH 5.5): 2870.05
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 475.47
ACD/KOC (pH 7.4): 2870.05
Polar Surface Area: 71 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 292.3±5.0 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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-009  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  6.098
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.053E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -7.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7635
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5415  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7845  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7396
   Biowin6 (MITI Non-Linear Model):   0.6712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0691
 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):  1.81E-005 Pa (1.36E-007 mm Hg)
  Log Koa (Koawin est  ): 11.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.165 
       Octanol/air (Koa) model:  0.0562 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.857 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  0.818 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.9259 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.818 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  380.4
      Log Koc:  2.580 

 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 = 1.954 (BCF = 90.01)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.693E+006  hours   (1.539E+005 days)
    Half-Life from Model Lake : 4.028E+007  hours   (1.679E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.0011          0.0254       1000       
   Water     17.9            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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