ChemSpider 2D Image | MFCD01325200 | C22H28O5

MFCD01325200

  • Molecular FormulaC22H28O5
  • Average mass372.455 Da
  • Monoisotopic mass372.193665 Da
  • ChemSpider ID1276271

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 d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(8-hexyl-1,2,3,4-tetrahydro-4-oxobenzo[b]cyclopenta[d]pyran-7-yl)oxy]-, ethyl ester [ACD/Index Name]
Ethyl [(8-hexyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Ethyl-[(8-hexyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
MFCD01325200
(8-HEXYL-4-OXO-1,2,3,4-4H-CYCLOPENTA(C)CHROMEN-7-YLOXY)-ACETIC ACID ETHYL ESTER
(8-Hexyl-4-oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-7-yloxy)-acetic acid ethyl ester
301227-39-4 [RN]
ethyl 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 00872512 [DBID]
UNM000000581701 [DBID]
ZINC01775989 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 523.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 227.5±30.2 °C
    Index of Refraction: 1.552
    Molar Refractivity: 101.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.76
    ACD/LogD (pH 5.5): 6.06
    ACD/BCF (pH 5.5): 23566.36
    ACD/KOC (pH 5.5): 46910.79
    ACD/LogD (pH 7.4): 6.06
    ACD/BCF (pH 7.4): 23566.36
    ACD/KOC (pH 7.4): 46910.79
    Polar Surface Area: 62 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 46.9±5.0 dyne/cm
    Molar Volume: 317.9±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) =  5.76
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  490.55  (Adapted Stein & Brown method)
        Melting Pt (deg C):  200.03  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.77E-010  (Modified Grain method)
        Subcooled liquid VP: 4.76E-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):  0.05458
           log Kow used: 5.76 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0164 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]:  6.079E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.76  (KowWin est)
      Log Kaw used:  -5.609  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.369
          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)    :   0.8040
       Biowin6 (MITI Non-Linear Model):   0.8068
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3642
     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):  6.35E-006 Pa (4.76E-008 mm Hg)
      Log Koa (Koawin est  ): 11.369
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.473 
           Octanol/air (Koa) model:  0.0574 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.945 
           Mackay model           :  0.974 
           Octanol/air (Koa) model:  0.821 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 147.9095 E-12 cm3/molecule-sec
          Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.868 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): 0.959 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.476E+004
          Log Koc:  4.169 
    
     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 = 3.735 (BCF = 5429)
           log Kow used: 5.76 (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:              90.80  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    90.04  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       0.00146         0.0254       1000       
       Water     9.7             360          1000       
       Soil      41.4            720          1000       
       Sediment  48.9            3.24e+003    0          
         Persistence Time: 838 hr
    
    
    
    
                        

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