ChemSpider 2D Image | Methyl 2-[(8-hexyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]propanoate | C22H28O5

Methyl 2-[(8-hexyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]propanoate

  • Molecular FormulaC22H28O5
  • Average mass372.455 Da
  • Monoisotopic mass372.193665 Da
  • ChemSpider ID13132492

More details:






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

2-[(8-Hexyl-4-oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-7-yl)oxy]propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-[(8-hexyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]propanoate [ACD/IUPAC Name]
Methyl-2-[(8-hexyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[(8-hexyl-1,2,3,4-tetrahydro-4-oxobenzo[b]cyclopenta[d]pyran-7-yl)oxy]-, methyl ester [ACD/Index Name]
2-(8-Hexyl-4-oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-7-yloxy)-propionic acid methyl ester
methyl 2-({8-hexyl-4-oxo-1h,2h,3h,4h-cyclopenta[c]chromen-7-yl}oxy)propanoate
methyl 2-(8-hexyl-4-oxo-1,2,3-trihydrocyclopenta[2,1-c]chromen-7-yloxy)propanoate
methyl 2-[(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
MFCD03029628

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 518.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 225.2±30.2 °C
    Index of Refraction: 1.551
    Molar Refractivity: 101.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.57
    ACD/LogD (pH 5.5): 6.00
    ACD/BCF (pH 5.5): 21416.36
    ACD/KOC (pH 5.5): 43806.03
    ACD/LogD (pH 7.4): 6.00
    ACD/BCF (pH 7.4): 21416.36
    ACD/KOC (pH 7.4): 43806.03
    Polar Surface Area: 62 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 46.1±5.0 dyne/cm
    Molar Volume: 318.6±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) =  5.69
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  483.55  (Adapted Stein & Brown method)
        Melting Pt (deg C):  193.77  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.2E-009  (Modified Grain method)
        Subcooled liquid VP: 7.13E-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):  0.06306
           log Kow used: 5.69 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.027485 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.02E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.326E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.69  (KowWin est)
      Log Kaw used:  -5.609  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.299
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2136
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8219  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0459  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6549
       Biowin6 (MITI Non-Linear Model):   0.6201
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0668
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  9.51E-006 Pa (7.13E-008 mm Hg)
      Log Koa (Koawin est  ): 11.299
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.316 
           Octanol/air (Koa) model:  0.0489 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.919 
           Mackay model           :  0.962 
           Octanol/air (Koa) model:  0.796 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 148.5350 E-12 cm3/molecule-sec
          Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.864 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): 0.941 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.323E+004
          Log Koc:  4.122 
    
     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 = 3.678 (BCF = 4766)
           log Kow used: 5.69 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.877E+004  hours   (782.2 days)
        Half-Life from Model Lake : 2.049E+005  hours   (8539 days)
    
     Removal In Wastewater Treatment:
        Total removal:              90.25  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    89.50  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       0.00152         0.0254       1000       
       Water     10.4            360          1000       
       Soil      43              720          1000       
       Sediment  46.6            3.24e+003    0          
         Persistence Time: 807 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement