ChemSpider 2D Image | MFCD01832468 | C21H26O5

MFCD01832468

  • Molecular FormulaC21H26O5
  • Average mass358.428 Da
  • Monoisotopic mass358.178009 Da
  • ChemSpider ID1737377

More details:






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

[(8-Hexyl-4-oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-7-yl)oxy]acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(8-hexyl-1,2,3,4-tetrahydro-4-oxobenzo[b]cyclopenta[d]pyran-7-yl)oxy]-, methyl ester [ACD/Index Name]
METHYL ((8-HEXYL-4-OXO-1,2,3,4-TETRAHYDROCYCLOPENTA(C)CHROMEN-7-YL)OXY)ACETATE
Methyl [(8-hexyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Methyl-[(8-hexyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
MFCD01832468
(8-Hexyl-4-oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-7-yloxy)-acetic acid methyl ester
methyl 2-[(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate

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

BAS 00872511 [DBID]
EU-0040680 [DBID]
UNM000000581801 [DBID]
ZINC03200519 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 513.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 224.0±30.2 °C
    Index of Refraction: 1.556
    Molar Refractivity: 97.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.23
    ACD/LogD (pH 5.5): 5.59
    ACD/BCF (pH 5.5): 10474.68
    ACD/KOC (pH 5.5): 26254.64
    ACD/LogD (pH 7.4): 5.59
    ACD/BCF (pH 7.4): 10474.68
    ACD/KOC (pH 7.4): 26254.64
    Polar Surface Area: 62 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 47.4±5.0 dyne/cm
    Molar Volume: 301.8±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) =  5.27
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  478.94  (Adapted Stein & Brown method)
        Melting Pt (deg C):  192.36  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.63E-009  (Modified Grain method)
        Subcooled liquid VP: 9.31E-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):  0.1745
           log Kow used: 5.27 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.054349 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.53E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.405E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.27  (KowWin est)
      Log Kaw used:  -5.732  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.002
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2203
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8529  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0662  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7963
       Biowin6 (MITI Non-Linear Model):   0.8029
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3382
     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):  1.24E-005 Pa (9.31E-008 mm Hg)
      Log Koa (Koawin est  ): 11.002
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.242 
           Octanol/air (Koa) model:  0.0247 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.897 
           Mackay model           :  0.951 
           Octanol/air (Koa) model:  0.664 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 146.4654 E-12 cm3/molecule-sec
          Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.876 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): 0.924 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8003
          Log Koc:  3.903 
    
     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 = 3.357 (BCF = 2273)
           log Kow used: 5.27 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.447E+004  hours   (1020 days)
        Half-Life from Model Lake : 2.671E+005  hours   (1.113E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              84.60  percent
        Total biodegradation:        0.72  percent
        Total sludge adsorption:    83.87  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       0.0019          0.0254       1000       
       Water     15.3            360          1000       
       Soil      53.9            720          1000       
       Sediment  30.8            3.24e+003    0          
         Persistence Time: 642 hr
    
    
    
    
                        

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